(2S)-2-({1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-carbamoylpropanoic acid

• ChemBase ID: 214658
• Molecular Formular: C25H34N4O7S
• Molecular Mass: 534.62506
• Monoisotopic Mass: 534.21482045
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@H]1CSCN1C(=O)OC(C)(C)C)N1CCC(CC1)(C(=O)N[C@H](C(=O)O)CC(=O)N)c1ccccc1
• InChI: InChI=1S/C25H34N4O7S/c1-24(2,3)36-23(35)29-15-37-14-18(29)20(31)28-11-9-25(10-12-28,16-7-5-4-6-8-16)22(34)27-17(21(32)33)13-19(26)30/h4-8,17-18H,9-15H2,1-3H3,(H2,26,30)(H,27,34)(H,32,33)/t17-,18+/m0/s1
• InChIKey: YPECUESEJFCLSL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270568
• PubChem CID: 16405409

CALCULATED PROPERTIES

• Acid pKa: 3.7365654
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.29896
• LogD (pH = 7.4): -2.8258505
• Log P: 0.46452042
• Molar Refractivity: 135.5677 cm^3
• Polarizability: 53.1025 Å^3
• Polar Surface Area: 159.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds