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

• ChemBase ID: 203941
• Molecular Formular: C25H37N3O6
• Molecular Mass: 475.57778
• Monoisotopic Mass: 475.26823592
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H37N3O6/c1-6-16(2)19(27-24(33)34-25(3,4)5)22(30)28-14-12-18(13-15-28)21(29)26-20(23(31)32)17-10-8-7-9-11-17/h7-11,16,18-20H,6,12-15H2,1-5H3,(H,26,29)(H,27,33)(H,31,32)/t16?,19-,20-/m0/s1
• InChIKey: PICJEQCTODDFRP-RFFXKOPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259851
• PubChem CID: 16401022

CALCULATED PROPERTIES

• Acid pKa: 3.7056599
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.99676704
• LogD (pH = 7.4): -0.5130734
• Log P: 2.7901163
• Molar Refractivity: 126.1258 cm^3
• Polarizability: 49.47051 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