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

• ChemBase ID: 196215
• 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)CC(C)C)cc3)CCC2
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H29NO6/c1-13(2)11-18(24-22(27)30-23(3,4)5)21(26)28-14-9-10-16-15-7-6-8-17(15)20(25)29-19(16)12-14/h9-10,12-13,18H,6-8,11H2,1-5H3,(H,24,27)/t18-/m0/s1
• InChIKey: XUMADAIWWFJWLP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252125
• PubChem CID: 1800331

CALCULATED PROPERTIES

• Acid pKa: 12.939677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4572506
• LogD (pH = 7.4): 4.457249
• Log P: 4.4572506
• Molar Refractivity: 110.5191 cm^3
• Polarizability: 43.426014 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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