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

• ChemBase ID: 195742
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C24H23NO6/c1-14(22(26)25-20(23(27)28)12-15-6-3-2-4-7-15)30-16-10-11-18-17-8-5-9-19(17)24(29)31-21(18)13-16/h2-4,6-7,10-11,13-14,20H,5,8-9,12H2,1H3,(H,25,26)(H,27,28)/t14?,20-/m0/s1
• InChIKey: WUGBUBPPCFZIOB-LGTGAQBVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251652
• PubChem CID: 16398642

CALCULATED PROPERTIES

• Acid pKa: 3.4727833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4502064
• LogD (pH = 7.4): 0.08469303
• Log P: 3.4680312
• Molar Refractivity: 111.9446 cm^3
• Polarizability: 43.55926 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds