4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 196900
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)cc3)CCC2
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H29NO6/c1-6-13(2)19(24-22(27)30-23(3,4)5)21(26)28-14-10-11-16-15-8-7-9-17(15)20(25)29-18(16)12-14/h10-13,19H,6-9H2,1-5H3,(H,24,27)/t13-,19+/m1/s1
• InChIKey: LALSHUQFOVUGHQ-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164252810
• PubChem CID: 1749883

CALCULATED PROPERTIES

• Molar Refractivity: 110.4421 cm^3
• Polarizability: 43.426014 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.922573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.535204
• LogD (pH = 7.4): 4.535203
• Log P: 4.535204

PROPERTIES

Product Information

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