(2S)-2-(phenylformamido)propanoic acid

• ChemBase ID: 103048
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C[C@H](NC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
• InChIKey: UAQVHNZEONHPQG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(phenylformamido)propanoic acid
• Synonyms: Bz-Ala-OH; N-α-BENZOYL-L-ALANINE; N-Benzoyl-L-alanine

Database IDs

• CAS Number: 2198-64-3
• EC Number: 218-601-3
• MDL Number: MFCD00063128
• PubChem SID: 24891732; 162090180
• PubChem CID: 709778

CALCULATED PROPERTIES

• Acid pKa: 3.6599452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74319506
• LogD (pH = 7.4): -2.2268627
• Log P: 1.0943097
• Molar Refractivity: 50.6116 cm^3
• Polarizability: 19.234276 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02150443

Crystalline