D-Isoleucine
Athanor · official
C6H13NO2 · 131.17 g/mol
IUPAC name: (2R,3R)-2-amino-3-methylpentanoic acid
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- (2R,3R)-2-amino-3-methylpentanoic acid
- Synonyms
- Isoleucine, D-, (R)-Isoleucine, (2R,3R)-2-Amino-3-methylvaleric acid
+ 34 more
UNII-V87GJA0G54, V87GJA0G54, DTXSID1046346, EINECS 206-269-2, BRN 1721793, ISOLEUCINE, (-)-, CHEBI:27730, 4-04-00-02774 (Beilstein Handbook Reference), (R)-2-Amino-(S)-3-methylvaleric acid, (R)Isoleucine, RefChem:130638, DTXCID701477645, (2R, 3R)2Amino3methylpentanoic acid, (2R,3R)-2-amino-3-methylpentanoic acid, H-D-Ile-OH, D-lsoleucine, MFCD00064221, D-Ile, H-D-lle-OH, M03125, (2r,3r)-2-amino-3-methyl-pentanoic acid, D-Ile-OH, alloisoleucin, [-]-2-Amino-3-methylpentanoic acid, D(-)-ISOLEUCINE, SCHEMBL159567, orb1218172, orb1298333, SCHEMBL29585084, D-Isoleucine, >=98% (TLC), D-Isoleucine>/= 98% (TLC), DL-Isoleucine, 99%, FCC, FG, HY-I1070, MSK159483
- Molecular formula
- C6H13NO2
- Empirical formula
- C6H13NO2
- Molecular weight
- 131.17 g/mol
- Exact mass
- 131.09463
- CAS number
- 319-78-8
- PubChem CID
- 76551
- Canonical SMILES
- CCC(C)C(C(=O)O)N
- Isomeric SMILES
- CC[C@@H](C)[C@H](C(=O)O)N
- InChI
- InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1
- InChIKey
- AGPKZVBTJJNPAG-RFZPGFLSSA-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)
- 0.83
- H-bond donors
- 2
- H-bond acceptors
- 2 computed here · PubChem 3
- Rotatable bonds
- 3
- TPSA (Ų)
- 63.3
- Formal charge
- 0
- XLogP3
- -1.7 PubChem
- Complexity
- 103 PubChem
- Stereocenters
- 2 definedCIP: C3: R · C5: 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
- C54.94%
- H9.99%
- N10.68%
- O24.39%
Isotope pattern
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
- 0.44 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.74 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.82 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 131.18
- log P ≤ 5 (Crippen): 0.44
- H-bond donors ≤ 5: 2
- H-bond acceptors ≤ 10: 2
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
From European Chemicals Agency (ECHA). Source [1].
- Harmful or irritant
- H315Causes skin irritation
- H319Causes serious eye irritation
- H335May cause respiratory irritation
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
Safety data sheets on the supplier’s page: Biosynth, 001Chemical, VladaChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center
- ATR-IRSpectraBase
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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.