(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)pentanedioic acid

• ChemBase ID: 203900
• Molecular Formular: C27H36N4O8
• Molecular Mass: 544.59674
• Monoisotopic Mass: 544.25331413
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36N4O8/c1-27(2,3)39-26(38)30-21(14-17-15-28-19-7-5-4-6-18(17)19)24(35)31-12-10-16(11-13-31)23(34)29-20(25(36)37)8-9-22(32)33/h4-7,15-16,20-21,28H,8-14H2,1-3H3,(H,29,34)(H,30,38)(H,32,33)(H,36,37)/t20-,21-/m0/s1
• InChIKey: IGMNXCQVDXERDZ-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259810
• PubChem CID: 16400995

CALCULATED PROPERTIES

• Acid pKa: 3.478357
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.6504724
• LogD (pH = 7.4): -4.807763
• Log P: 1.492325
• Molar Refractivity: 139.1611 cm^3
• Polarizability: 55.223213 Å^3
• Polar Surface Area: 178.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds