methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-3-phenylpropanoate

• ChemBase ID: 225257
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C24H25NO6/c1-15-11-23(27)31-21-14-20(29-2)17(13-18(15)21)9-10-22(26)25-19(24(28)30-3)12-16-7-5-4-6-8-16/h4-8,11,13-14,19H,9-10,12H2,1-3H3,(H,25,26)/t19-/m0/s1
• InChIKey: HPOQITHTTVZRHP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164281167
• PubChem CID: 56723795

CALCULATED PROPERTIES

• Acid pKa: 12.072255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.273101
• LogD (pH = 7.4): 3.2730932
• Log P: 3.2731013
• Molar Refractivity: 114.8879 cm^3
• Polarizability: 44.528133 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds