(2S)-2-[3-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 214929
• Molecular Formular: C30H29N3O7
• Molecular Mass: 543.56716
• Monoisotopic Mass: 543.20055028
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O7/c1-16-15-39-25-13-26-22(12-21(16)25)17(2)19(30(38)40-26)7-8-27(34)31-10-9-28(35)33-24(29(36)37)11-18-14-32-23-6-4-3-5-20(18)23/h3-6,12-15,24,32H,7-11H2,1-2H3,(H,31,34)(H,33,35)(H,36,37)/t24-/m0/s1
• InChIKey: GGWQAJCAPKPOAS-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164270839
• PubChem CID: 16405591

CALCULATED PROPERTIES

• Acid pKa: 3.941723
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5045213
• LogD (pH = 7.4): -0.121500835
• Log P: 3.070044
• Molar Refractivity: 145.4432 cm^3
• Polarizability: 57.977413 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds