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

• ChemBase ID: 203204
• Molecular Formular: C25H37N3O6
• Molecular Mass: 475.57778
• Monoisotopic Mass: 475.26823592
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C25H37N3O6/c1-16(2)20(27-24(33)34-25(3,4)5)22(30)28-13-11-18(12-14-28)21(29)26-19(23(31)32)15-17-9-7-6-8-10-17/h6-10,16,18-20H,11-15H2,1-5H3,(H,26,29)(H,27,33)(H,31,32)/t19-,20-/m0/s1
• InChIKey: QSZOYEJHIWWZBP-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259114
• PubChem CID: 16400597

CALCULATED PROPERTIES

• Acid pKa: 3.8605192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.990426
• LogD (pH = 7.4): -0.59933835
• Log P: 2.634209
• Molar Refractivity: 126.2798 cm^3
• Polarizability: 49.474213 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds