8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 197907
• Molecular Formular: C27H25NO7S
• Molecular Mass: 507.5549
• Monoisotopic Mass: 507.13517315
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)cc3)ccc(c2)OC
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H25NO7S/c1-32-18-8-10-20-21-11-9-19(15-24(21)35-25(29)22(20)14-18)34-26(30)23(12-13-36-2)28-27(31)33-16-17-6-4-3-5-7-17/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,28,31)/t23-/m0/s1
• InChIKey: IERATZDEWWWGDU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164253817
• PubChem CID: 1801898

CALCULATED PROPERTIES

• Acid pKa: 12.843557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.833591
• LogD (pH = 7.4): 4.8335896
• Log P: 4.833591
• Molar Refractivity: 135.157 cm^3
• Polarizability: 53.812363 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds