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

• ChemBase ID: 202885
• Molecular Formular: C27H38N4O6
• Molecular Mass: 514.61382
• Monoisotopic Mass: 514.27913496
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C27H38N4O6/c1-16(2)22(30-26(36)37-27(3,4)5)24(33)31-12-10-17(11-13-31)23(32)29-21(25(34)35)14-18-15-28-20-9-7-6-8-19(18)20/h6-9,15-17,21-22,28H,10-14H2,1-5H3,(H,29,32)(H,30,36)(H,34,35)/t21-,22-/m0/s1
• InChIKey: DLUFNOJYSADUGZ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258795
• PubChem CID: 16400416

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1680403
• LogD (pH = 7.4): -0.45824176
• Log P: 2.7329707
• Molar Refractivity: 137.3663 cm^3
• Polarizability: 54.641838 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds