(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido]-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 188493
• Molecular Formular: C30H38N4O7
• Molecular Mass: 566.64532
• Monoisotopic Mass: 566.27404958
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N[C@H](C(=O)O)CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)CCCCNC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C30H38N4O7/c1-30(2,3)41-28(38)31-16-10-9-15-24(27(36)37)33-26(35)25(17-21-18-32-23-14-8-7-13-22(21)23)34-29(39)40-19-20-11-5-4-6-12-20/h4-8,11-14,18,24-25,32H,9-10,15-17,19H2,1-3H3,(H,31,38)(H,33,35)(H,34,39)(H,36,37)/t24-,25-/m0/s1
• InChIKey: CLRZFYOVDKRCGC-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido]-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido]-6-[(tert-butoxycarbonyl)amino]hexanoic acid

Database IDs

• PubChem SID: 164244403
• PubChem CID: 16397113

CALCULATED PROPERTIES

• Acid pKa: 3.6597612
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.324991
• LogD (pH = 7.4): 0.84142596
• Log P: 4.1626654
• Molar Refractivity: 151.3654 cm^3
• Polarizability: 60.12425 Å^3
• Polar Surface Area: 158.85 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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