3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C30H31FN4O7S — CID 53371498

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)(Cc2ccc(-c3noc(-c4ccc(NC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C30H31FN4O7S/c1-18-6-13-22(14-7-18)43(39,40)35-30(5,27(36)37)17-19-8-15-23(24(31)16-19)25-33-26(42-34-25)20-9-11-21(12-10-20)32-28(38)41-29(2,3)4/h6-16,35H,17H2,1-5H3,(H,32,38)(H,36,37)
InChIKeyDTGIAFGDRZAERL-UHFFFAOYSA-N
MW610.66 g/mol
LogP5.56
Rot. Bonds9

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 53371498) has the molecular formula C30H31FN4O7S and a molecular weight of 610.66 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID53371498
Molecular FormulaC30H31FN4O7S
Molecular Weight610.66 g/mol
Exact Mass610.19
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)(Cc2ccc(-c3noc(-c4ccc(NC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C30H31FN4O7S/c1-18-6-13-22(14-7-18)43(39,40)35-30(5,27(36)37)17-19-8-15-23(24(31)16-19)25-33-26(42-34-25)20-9-11-21(12-10-20)32-28(38)41-29(2,3)4/h6-16,35H,17H2,1-5H3,(H,32,38)(H,36,37)
InChIKeyDTGIAFGDRZAERL-UHFFFAOYSA-N
XLogP5.56
TPSA160.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 53371498) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)NC(C)(Cc2ccc(-c3noc(-c4ccc(NC(=O)OC(C)(C)C)cc4)n3)c(F)c2)C(=O)O)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is DTGIAFGDRZAERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O7S/c1-18-6-13-22(14-7-18)43(39,40)35-30(5,27(36)37)17-19-8-15-23(24(31)16-19)25-33-26(42-34-25)20-9-11-21(12-10-20)32-28(38)41-29(2,3)4/h6-16,35H,17H2,1-5H3,(H,32,38)(H,36,37).
What are the key properties of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 610.66 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 53371498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).