2-[(2S)-2-amino-4-methylpentanamido]propanoic acid

• ChemBase ID: 797067
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: C(=O)(C(C)NC(=O)[C@H](CC(C)C)N)O
• Canonical SMILES: N[C@H](C(=O)NC(C(=O)O)C)CC(C)C
• InChI: InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1
• InChIKey: HSQGMTRYSIHDAC-MLWJPKLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-4-methylpentanamido]propanoic acid
• IUPAC Traditional name: 2-[(2S)-2-amino-4-methylpentanamido]propanoic acid
• Synonyms: ((S)-2-AMino-4-MethylpentanaMido)propanoic acid

Database IDs

• CAS Number: 7298-84-2

CALCULATED PROPERTIES

• Acid pKa: 3.9638636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1318178
• LogD (pH = 7.4): -2.1575065
• Log P: -2.1258256
• Molar Refractivity: 51.4683 cm^3
• Polarizability: 20.603012 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%