(2S)-4-methyl-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase ID: 201429
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CC(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C24H29NO6/c1-11(2)9-19(23(27)28)25-20(26)8-7-16-13(4)18-10-17-12(3)15(6)30-21(17)14(5)22(18)31-24(16)29/h10-11,19H,7-9H2,1-6H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: AXGHOKLNUCUTJN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164257339
• PubChem CID: 1759904

CALCULATED PROPERTIES

• Acid pKa: 3.6070993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2617795
• LogD (pH = 7.4): 0.80975926
• Log P: 4.150319
• Molar Refractivity: 116.0993 cm^3
• Polarizability: 45.51211 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds