(2S)-3-[benzyl(methyl)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid

• ChemBase ID: 53031
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)(Cc1ccccc1)C
• Canonical SMILES: CN(C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-21(12-15-8-4-2-5-9-15)13-17(18(22)23)20-19(24)25-14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,20,24)(H,22,23)/t17-/m0/s1
• InChIKey: QDDQGJRHJSSZLT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[benzyl(methyl)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[benzyl(methyl)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-3-(Benzyl(methyl)amino)-2-(benzyloxycarbonylamino)propanoic acid

Database IDs

• MDL Number: MFCD17011848
• PubChem SID: 162057794
• PubChem CID: 49757982

CALCULATED PROPERTIES

• Acid pKa: 2.9807808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24290885
• LogD (pH = 7.4): 0.20208736
• Log P: 0.24242134
• Molar Refractivity: 94.0604 cm^3
• Polarizability: 36.748074 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%