2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C24H23FN2O6S — CID 67110815

IUPAC2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OC(=O)Nc3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H23FN2O6S/c1-15(2)22(23(28)29)27-34(31,32)21-13-5-17(6-14-21)16-3-11-20(12-4-16)33-24(30)26-19-9-7-18(25)8-10-19/h3-15,22,27H,1-2H3,(H,26,30)(H,28,29)
InChIKeyWAJRPUGGAHKVFF-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.49
Rot. Bonds8

About 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 67110815) has the molecular formula C24H23FN2O6S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID67110815
Molecular FormulaC24H23FN2O6S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OC(=O)Nc3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H23FN2O6S/c1-15(2)22(23(28)29)27-34(31,32)21-13-5-17(6-14-21)16-3-11-20(12-4-16)33-24(30)26-19-9-7-18(25)8-10-19/h3-15,22,27H,1-2H3,(H,26,30)(H,28,29)
InChIKeyWAJRPUGGAHKVFF-UHFFFAOYSA-N
XLogP4.49
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483373
(2R)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 124548460
3-methyl-2-[[4-[4-[[(3Z,5Z)-octa-1,3,5-trien-2-yl]carbamoyloxy]phenyl]phenyl]sulfonylamino]butanoic acid;trifluoro(methoxy)methane
CID 143068402
3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714126
(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483367
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 67110815) is 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OC(=O)Nc3ccc(F)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is WAJRPUGGAHKVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O6S/c1-15(2)22(23(28)29)27-34(31,32)21-13-5-17(6-14-21)16-3-11-20(12-4-16)33-24(30)26-19-9-7-18(25)8-10-19/h3-15,22,27H,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 486.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 67110815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).