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

• ChemBase ID: 208916
• Molecular Formular: C26H24BrN3O7
• Molecular Mass: 570.38866
• Monoisotopic Mass: 569.07976212
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C26H24BrN3O7/c1-13-16-9-18-19(14-4-6-15(27)7-5-14)12-36-21(18)11-22(16)37-25(34)17(13)10-23(31)30-20(24(32)33)3-2-8-29-26(28)35/h4-7,9,11-12,20H,2-3,8,10H2,1H3,(H,30,31)(H,32,33)(H3,28,29,35)/t20-/m0/s1
• InChIKey: UZLSOSZZIAAPCS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264826
• PubChem CID: 1807866

CALCULATED PROPERTIES

• Acid pKa: 3.4464552
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.50695324
• LogD (pH = 7.4): -0.840652
• Log P: 2.5500457
• Molar Refractivity: 136.1833 cm^3
• Polarizability: 54.455715 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds