D-Leucine
Athanor · official
C6H13NO2 · 131.17 g/mol
IUPAC name: (2R)-2-amino-4-methylpentanoic acid
Names and identifiers
- IUPAC name
- (2R)-2-amino-4-methylpentanoic acid
- Synonyms
- (2R)-2-amino-4-methylpentanoic acid, Leucine, D-, (R)-(-)-Leucine
+ 35 more
D-Leu, D-2-Amino-4-methylvaleric acid, Leucine,d, D-Leucin, D-Leuzin, DTXSID6046347, UNII-965COD96YA, 965COD96YA, CHEBI:28225, EINECS 206-327-7, NSC 77687, D-LEUCINELEUCINE, D-, AI3-52422, DTXCID4026347, NSC-77687, (R)-4-METHYL-2-AMINOPENTANOIC ACID, D-leucine zwitterion, CHEBI:143079, (2R)-2-amino-4-methylpentanoate, RefChem:130642, D-2-Amino-4-methylvalerate, 206-327-7, ROHFNLRQFUQHCH-RXMQYKEDSA-N, H-D-Leu-OH, (R)-Leucine, (R)-2-Amino-4-methylpentanoic acid, D-Homo-valine, D-Leu-OH, MFCD00063088, (2R)-2-azaniumyl-4-methylpentanoate, D-2-Amino-4-methylpentanoic acid, NCGC00163335-01, DLE, CAS-328-38-1, (D)-leucine
- Molecular formula
- C6H13NO2
- Empirical formula
- C6H13NO2
- Molecular weight
- 131.17 g/mol
- Exact mass
- 131.09463
- CAS number
- 328-38-1
- PubChem CID
- 439524
- Canonical SMILES
- CC(C)CC(C(=O)O)N
- Isomeric SMILES
- CC(C)C[C@H](C(=O)O)N
- InChI
- InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
- InChIKey
- ROHFNLRQFUQHCH-RXMQYKEDSA-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
- -1.5 PubChem
- Complexity
- 101 PubChem
- Stereocenters
- 1 definedCIP: 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
- 2.4 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
This chemical does not meet GHS hazard criteria for 100% (17 of 17) of all reports.[1]
Safety data sheets on the supplier’s page: Finetech Industry Limited, Protheragen, Combi-Blocks.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 13C NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase (GC/MS)
- FTIRSpectraBase (KBr WAFER)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · 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.