4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 195739
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)OCc1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-15-21(13-12-19-18-10-6-7-11-20(18)24(28)32-22(15)19)31-23(27)16(2)26-25(29)30-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16H,6-7,10-11,14H2,1-2H3,(H,26,29)/t16-/m0/s1
• InChIKey: JRKZPZZTNUEWIV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164251649
• PubChem CID: 5581013

CALCULATED PROPERTIES

• Acid pKa: 12.858585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8316436
• LogD (pH = 7.4): 4.8316426
• Log P: 4.8316436
• Molar Refractivity: 117.2947 cm^3
• Polarizability: 45.562252 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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