(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid

• ChemBase ID: 202624
• Molecular Formular: C28H35N3O6
• Molecular Mass: 509.594
• Monoisotopic Mass: 509.25258586
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C28H35N3O6/c1-28(2,3)37-27(36)29-22(18-19-10-6-4-7-11-19)25(33)31-16-14-21(15-17-31)24(32)30-23(26(34)35)20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3,(H,29,36)(H,30,32)(H,34,35)/t22-,23-/m0/s1
• InChIKey: VGSQRHOCQKEIMD-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164258534
• PubChem CID: 16400261

CALCULATED PROPERTIES

• Acid pKa: 3.7056599
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3210295
• LogD (pH = 7.4): -0.18881117
• Log P: 3.1143787
• Molar Refractivity: 137.1482 cm^3
• Polarizability: 53.515457 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds