4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 195312
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C19H23NO6/c1-10-7-13-16(11(2)9-15(21)24-13)14(8-10)25-17(22)12(3)20-18(23)26-19(4,5)6/h7-9,12H,1-6H3,(H,20,23)/t12-/m0/s1
• InChIKey: MWMWHWSGVQYGCM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164251222
• PubChem CID: 1748695

CALCULATED PROPERTIES

• Acid pKa: 13.013097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3401685
• LogD (pH = 7.4): 3.3401675
• Log P: 3.3401685
• Molar Refractivity: 94.7308 cm^3
• Polarizability: 36.736526 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