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

• ChemBase ID: 196122
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: C(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)CC(C)C)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H25NO6/c1-12(2)10-15(21-19(24)27-20(3,4)5)18(23)25-14-8-6-13-7-9-17(22)26-16(13)11-14/h6-9,11-12,15H,10H2,1-5H3,(H,21,24)/t15-/m0/s1
• InChIKey: PXANJEAGCYGCSY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252032
• PubChem CID: 1800123

CALCULATED PROPERTIES

• Acid pKa: 13.019074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7814624
• LogD (pH = 7.4): 3.7814617
• Log P: 3.7814624
• Molar Refractivity: 99.0812 cm^3
• Polarizability: 38.642483 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