(2R)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid

• ChemBase ID: 182936
• Molecular Formular: C22H30N2O7
• Molecular Mass: 434.4828
• Monoisotopic Mass: 434.20530131
• SMILES: c12c(CN[C@@H](C(=O)O)CCCCNC(=O)OC(C)(C)C)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC[C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C22H30N2O7/c1-13-11-18(26)30-19-14(13)8-9-17(25)15(19)12-24-16(20(27)28)7-5-6-10-23-21(29)31-22(2,3)4/h8-9,11,16,24-25H,5-7,10,12H2,1-4H3,(H,23,29)(H,27,28)/t16-/m1/s1
• InChIKey: GQCXRYVIADMJCP-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid
• IUPAC Traditional name: (2R)-6-[(tert-butoxycarbonyl)amino]-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}hexanoic acid

Database IDs

• PubChem SID: 164238846
• PubChem CID: 16395567

CALCULATED PROPERTIES

• Acid pKa: 1.2238445
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.24180636
• LogD (pH = 7.4): -0.5537071
• Log P: 0.27145478
• Molar Refractivity: 113.8232 cm^3
• Polarizability: 44.24873 Å^3
• Polar Surface Area: 134.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds