(2S,3S)-3-methyl-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 189281
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc3)CCC2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C20H23NO6/c1-3-11(2)18(19(23)24)21-17(22)10-26-12-7-8-14-13-5-4-6-15(13)20(25)27-16(14)9-12/h7-9,11,18H,3-6,10H2,1-2H3,(H,21,22)(H,23,24)/t11-,18-/m0/s1
• InChIKey: QPENAIQCDDHXTR-VOJFVSQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164245191
• PubChem CID: 7078807

CALCULATED PROPERTIES

• Acid pKa: 3.4145234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5013249
• LogD (pH = 7.4): -0.82419574
• Log P: 2.5750043
• Molar Refractivity: 96.4283 cm^3
• Polarizability: 37.684776 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds