methyl (2S,3S)-2-amino-3-methylpentanoate

• ChemBase ID: 18420
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)([C@@H](N)[C@H](CC)C)OC
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)N)C
• InChI: InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1
• InChIKey: YXMMTUJDQTVJEN-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-amino-3-methylpentanoate
• IUPAC Traditional name: methyl (2S,3S)-2-amino-3-methylpentanoate
• Synonyms: (2S,3S)-2-Amino-3-methyl-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD07698610
• PubChem SID: 160981727
• PubChem CID: 75735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0398047
• LogD (pH = 7.4): 0.5620186
• Log P: 0.89924663
• Molar Refractivity: 38.863 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false