8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 196690
• Molecular Formular: C25H29NO7
• Molecular Mass: 455.50026
• Monoisotopic Mass: 455.19440227
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)cc3)ccc(c2)OC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H29NO7/c1-7-14(2)21(26-24(29)33-25(3,4)5)23(28)31-16-9-11-18-17-10-8-15(30-6)12-19(17)22(27)32-20(18)13-16/h8-14,21H,7H2,1-6H3,(H,26,29)/t14-,21+/m1/s1
• InChIKey: RKLSJGONYGJCGE-SZNDQCEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164252600
• PubChem CID: 1749406

CALCULATED PROPERTIES

• Acid pKa: 12.914768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.843713
• LogD (pH = 7.4): 4.843712
• Log P: 4.843713
• Molar Refractivity: 120.8579 cm^3
• Polarizability: 48.53268 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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