(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid

• ChemBase ID: 293541
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)Cc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t16-,19-,20-/m0/s1
• InChIKey: ARWIWKBRNYMFJM-VDGAXYAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid
• Synonyms: (S)-2-((2S,3S)-2-(((Benzyloxy)carbonyl)amino)-3-methylpentanamido)-3-phenylpropanoic acid

Database IDs

• CAS Number: 13254-07-4
• PubChem SID: 180679072
• PubChem CID: 114631

CALCULATED PROPERTIES

• Acid pKa: 3.9202151
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4495542
• LogD (pH = 7.4): 0.83274055
• Log P: 4.035771
• Molar Refractivity: 111.6903 cm^3
• Polarizability: 43.808968 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%