(2S,3S)-3-methyl-2-(phenylformamido)pentanoic acid

• ChemBase ID: 280398
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N(C(=O)c1ccccc1)[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-,11-/m0/s1
• InChIKey: KCQBCDKSKWGCEK-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(phenylformamido)pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-(phenylformamido)pentanoic acid
• Synonyms: (2S,3S)-2-(benzoylamino)-3-methylpentanoic acid

Database IDs

• MDL Number: MFCD00038325
• PubChem SID: 180665929
• PubChem CID: 1549469

CALCULATED PROPERTIES

• Acid pKa: 3.913195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8333773
• LogD (pH = 7.4): -0.78035945
• Log P: 2.4263737
• Molar Refractivity: 64.2082 cm^3
• Polarizability: 24.733835 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%