(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid

C13H16ClNO5S — CID 119369259

IUPAC(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO5S/c1-8(2)12(13(17)18)15-11(16)7-21(19,20)10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyDBOPQZFIZXVFKJ-GFCCVEGCSA-N
MW333.79 g/mol
LogP1.34
Rot. Bonds6

About (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid (PubChem CID 119369259) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
PubChem CID119369259
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO5S/c1-8(2)12(13(17)18)15-11(16)7-21(19,20)10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyDBOPQZFIZXVFKJ-GFCCVEGCSA-N
XLogP1.34
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N-[1-(2,4-dichlorophenyl)ethyl]acetamide
CID 24559842
2-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]acetamide
CID 94602272
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid
CID 119199618
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
2-(4-chlorophenyl)sulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 51276088
2-(4-chlorophenyl)sulfonyl-N-propylacetamide
CID 24654499
N-[1-(2,4-dichlorophenyl)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 86992770
N-(2-amino-2-methylpropyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 119630251
N-(3-aminopropyl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
CID 119408635
N'-[2-(4-chlorophenyl)sulfonylacetyl]benzohydrazide
CID 51193950

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid (CID 119369259) is (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid?
The InChIKey is DBOPQZFIZXVFKJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8(2)12(13(17)18)15-11(16)7-21(19,20)10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.34, 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-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119369259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).