(2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 203781
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: C(=O)(NCC(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25)/t16-/m1/s1
• InChIKey: YYPNBRMRXNXSDE-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164259691
• PubChem CID: 1766991

CALCULATED PROPERTIES

• Acid pKa: 3.4650037
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.19395807
• LogD (pH = 7.4): -1.5575477
• Log P: 1.8313774
• Molar Refractivity: 95.5807 cm^3
• Polarizability: 37.104977 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds