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D-Aspartic acid

Athanor · official

C4H7NO4 · 133.1 g/mol

IUPAC name: (2R)-2-aminobutanedioic acid

Also called D-aspartate

Amino acids
Open in Athanor
The structure of D-Aspartic acid
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
(2R)-2-aminobutanedioic acid
Synonyms
D-aspartate, D-Aspartate, (-)-Aspartic acid
+ 36 more

(2R)-2-aminobutanedioic acid, (R)-Aspartic acid, Aspartic acid, D-, DTXSID2045650, 4SR0Q8YD1X, DTXCID0025650, CHEBI:17364, NSC-97922, d aspartic acid, D Aspartate, aspartic acid d-, RefChem:388911, 3-hydroxy-N-(2-methyl-1-oxo-2-propenyl)-, (2R)-2-azaniumyl-4-hydroxy-4-oxobutanoate, 217-234-6, (R)-2-aminosuccinic acid, H-D-Asp-OH, D-(-)-Aspartic acid, Aspartic acid D-form, C4H7NO4, NSC 97922, delta-aspartate, D-Asparaginsaeure, MFCD00063081, (R)-2-aminobutanedioic acid, BRN 1723529, Tocris-0213, CHEMBL29757, (R)-(-)-Aminosuccinic acid, NCGC00024498-01, NCGC00024498-02, BP-12717, EN300-67412, C00402, d-aspartatic acid, SR-01000597731

Molecular formula
C4H7NO4
Empirical formula
C4H7NO4
Molecular weight
133.1 g/mol
Exact mass
133.03751
CAS number
1783-96-6
PubChem CID
83887
Canonical SMILES
C(C(C(=O)O)N)C(=O)O
Isomeric SMILES
C([C@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChIKey
CKLJMWTZIZZHCS-UWTATZPHSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
9
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 5
Rotatable bonds
3
TPSA (Ų)
100.6 computed here · PubChem 101
Formal charge
0
XLogP3
-2.8 PubChem
Complexity
133 PubChem
Stereocenters
1 definedCIP: C2: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C36.10%
  • H5.30%
  • N10.52%
  • O48.08%

Isotope pattern

100%133.0374.9%134.041135.042

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.13 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.24 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.41 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 133.1
  • log P ≤ 5 (Crippen): -1.13
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 9 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H315Causes skin irritation (11.1% of reports)
  • H319Causes serious eye irritation (11.1% of reports)
  • H335May cause respiratory irritation (11.1% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 88.9% (8 of 9) of all reports.
  • [1] European Chemicals Agency (ECHA) · 9 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Fluorochem, ChemoSapiens, Enamine.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  8. ·Literature on PubChem

Data last updated 2026-10-14.