methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 194037
• Molecular Formular: C25H29N3O5S
• Molecular Mass: 483.57986
• Monoisotopic Mass: 483.18279204
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)C(NC(=O)OCc1ccccc1)CCSC)C(=O)OC
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H29N3O5S/c1-32-24(30)22(14-18-15-26-20-11-7-6-10-19(18)20)27-23(29)21(12-13-34-2)28-25(31)33-16-17-8-4-3-5-9-17/h3-11,15,21-22,26H,12-14,16H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: QBLHXQIJTHHTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164249947
• PubChem CID: 3739244

CALCULATED PROPERTIES

• Acid pKa: 12.243294
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5997913
• LogD (pH = 7.4): 3.5997858
• Log P: 3.5997913
• Molar Refractivity: 131.038 cm^3
• Polarizability: 52.30986 Å^3
• Polar Surface Area: 109.52 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds