(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C25H25FN2O5S — CID 59483373

IUPAC(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)ccc1F
InChIInChI=1S/C25H25FN2O5S/c1-15(2)23(25(30)31)28-34(32,33)21-11-6-18(7-12-21)17-4-9-20(10-5-17)27-24(29)19-8-13-22(26)16(3)14-19/h4-15,23,28H,1-3H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyOANPXMIDRRLXPH-QHCPKHFHSA-N
MW484.55 g/mol
LogP4.44
Rot. Bonds8

About (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59483373) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59483373
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)ccc1F
InChIInChI=1S/C25H25FN2O5S/c1-15(2)23(25(30)31)28-34(32,33)21-11-6-18(7-12-21)17-4-9-20(10-5-17)27-24(29)19-8-13-22(26)16(3)14-19/h4-15,23,28H,1-3H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyOANPXMIDRRLXPH-QHCPKHFHSA-N
XLogP4.44
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 69206535
[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium;trifluoromethanesulfonic acid
CID 87200222
3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714126
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110815
(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788408
(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11341167
3,4-difluoro-N-(4-propan-2-ylsulfonylphenyl)benzamide
CID 110778734
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 142670856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 59483373) is (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is Cc1cc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)ccc1F.
What is the InChIKey of (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is OANPXMIDRRLXPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-15(2)23(25(30)31)28-34(32,33)21-11-6-18(7-12-21)17-4-9-20(10-5-17)27-24(29)19-8-13-22(26)16(3)14-19/h4-15,23,28H,1-3H3,(H,27,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 484.55 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59483373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).