(2R)-2-acetamidopentanoic acid

• ChemBase ID: 59661
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)([C@H](NC(=O)C)CCC)O
• Canonical SMILES: CCC[C@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1
• InChIKey: BSYFPUSAWVWWDG-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamidopentanoic acid
• IUPAC Traditional name: (2R)-2-acetamidopentanoic acid
• Synonyms: N-Acetyl-D-norvaline; (R)-2-Acetamidopentanoic acid; N-Acetyl-D-norvaline; N-乙酰-D-正缬氨酸

Database IDs

• CAS Number: 7682-15-7; 57357-56-9
• MDL Number: MFCD00151962
• PubChem SID: 162064424
• PubChem CID: 2775812

CALCULATED PROPERTIES

• Acid pKa: 4.11666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.190627
• LogD (pH = 7.4): -2.881166
• Log P: 0.20722635
• Molar Refractivity: 39.0661 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%