3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid

C13H16ClNO5S — CID 64670702

IUPAC3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H16ClNO5S/c1-13(2,7-11(16)17)15-12(18)8-4-5-9(14)10(6-8)21(3,19)20/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyVDLDAKIQIAVLNE-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.73
Rot. Bonds5

About 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid

3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64670702) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID64670702
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H16ClNO5S/c1-13(2,7-11(16)17)15-12(18)8-4-5-9(14)10(6-8)21(3,19)20/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyVDLDAKIQIAVLNE-UHFFFAOYSA-N
XLogP1.73
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methylsulfonylbenzamide
CID 43500892
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368933
4-chloro-3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)benzamide
CID 81342910
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-sulfamoylbenzamide
CID 70598414
3-methyl-3-(naphthalene-2-carbonylamino)butanoic acid
CID 64672120
4-chloro-N-[(2S)-2-hydroxypropyl]-3-methylsulfonylbenzamide
CID 83059203
4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
CID 55643084
3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 64670517
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
4-chloro-N-cyclohexyl-3-methylsulfonylbenzamide
CID 17456227
4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
CID 32969715

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid (CID 64670702) is 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is VDLDAKIQIAVLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-13(2,7-11(16)17)15-12(18)8-4-5-9(14)10(6-8)21(3,19)20/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid?
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).