4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid

C11H14ClNO4S — CID 117471187

IUPAC4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO4S/c1-18(16,17)10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6,9H,3,5,13H2,1H3,(H,14,15)
InChIKeyAFMVUETWBXCXQX-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.61
Rot. Bonds5

About 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid

4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid (PubChem CID 117471187) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
PubChem CID117471187
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO4S/c1-18(16,17)10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6,9H,3,5,13H2,1H3,(H,14,15)
InChIKeyAFMVUETWBXCXQX-UHFFFAOYSA-N
XLogP1.61
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid
CID 117115977
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
CID 117473204
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid
CID 84682309
4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid
CID 117413959
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid
CID 67191351
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid (CID 117471187) is 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid is CS(=O)(=O)c1ccc(C(N)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid?
The InChIKey is AFMVUETWBXCXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-18(16,17)10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6,9H,3,5,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid?
4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117471187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).