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

• ChemBase ID: 53030
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CNCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c21-17(22)16(12-19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: OAHOFSCUNXESMA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 160885-24-5
• MDL Number: MFCD08064003
• PubChem SID: 162057793
• PubChem CID: 11782410

CALCULATED PROPERTIES

• Acid pKa: 3.0303411
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.114904456
• LogD (pH = 7.4): 0.10510422
• Log P: 0.11543081
• Molar Refractivity: 88.7657 cm^3
• Polarizability: 34.909184 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%