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

• ChemBase ID: 195815
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CCC3
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C21H25NO6/c1-11-16(26-18(23)12(2)22-20(25)28-21(3,4)5)10-9-14-13-7-6-8-15(13)19(24)27-17(11)14/h9-10,12H,6-8H2,1-5H3,(H,22,25)/t12-/m0/s1
• InChIKey: FXRUKGVQHKHLLM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164251725
• PubChem CID: 5581055

CALCULATED PROPERTIES

• Acid pKa: 12.880607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7165616
• LogD (pH = 7.4): 3.7165604
• Log P: 3.7165616
• Molar Refractivity: 101.8867 cm^3
• Polarizability: 39.684734 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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