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

• ChemBase ID: 206658
• Molecular Formular: C25H34N4O6
• Molecular Mass: 486.56066
• Monoisotopic Mass: 486.24783483
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N(CC(=O)O)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CN(C(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H34N4O6/c1-25(2,3)35-24(34)27-20(13-17-14-26-19-8-6-5-7-18(17)19)23(33)29-11-9-16(10-12-29)22(32)28(4)15-21(30)31/h5-8,14,16,20,26H,9-13,15H2,1-4H3,(H,27,34)(H,30,31)/t20-/m0/s1
• InChIKey: OMRBZJXSRXRSBW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262568
• PubChem CID: 16401654

CALCULATED PROPERTIES

• Acid pKa: 3.7801566
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22099073
• LogD (pH = 7.4): -1.7710027
• Log P: 1.5003874
• Molar Refractivity: 128.7735 cm^3
• Polarizability: 50.969227 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds