(2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 212113
• Molecular Formular: C27H41N3O6S
• Molecular Mass: 535.69594
• Monoisotopic Mass: 535.27160705
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H41N3O6S/c1-18(2)21(22(31)28-20(23(32)33)12-17-37-6)29-24(34)27(19-10-8-7-9-11-19)13-15-30(16-14-27)25(35)36-26(3,4)5/h7-11,18,20-21H,12-17H2,1-6H3,(H,28,31)(H,29,34)(H,32,33)/t20-,21-/m0/s1
• InChIKey: YOHLJEZFGKWWJR-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164268023
• PubChem CID: 16404260

CALCULATED PROPERTIES

• Acid pKa: 3.828721
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6446649
• LogD (pH = 7.4): 0.07016861
• Log P: 3.3191292
• Molar Refractivity: 143.3455 cm^3
• Polarizability: 56.206104 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds