(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid

C12H13Cl2NO5S — CID 25323237

IUPAC(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyURWHVFRTJGXWAS-SNVBAGLBSA-N
MW354.21 g/mol
LogP1.61
Rot. Bonds6

About (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid

(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 25323237) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID25323237
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Name(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyURWHVFRTJGXWAS-SNVBAGLBSA-N
XLogP1.61
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
CID 110189851
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
(2R)-2-[(4-chloro-2-methylbenzoyl)amino]pentanoic acid
CID 114027907
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
2-[(2,4-dichlorobenzoyl)amino]propanedioic acid
CID 68576201
(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid (CID 25323237) is (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is URWHVFRTJGXWAS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 354.21 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 25323237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).