(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid

C13H19NO4S — CID 7127688

IUPAC(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1C
InChIInChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-6-5-9(3)10(4)7-11/h5-8,12,14H,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyVCLPOYKTLXKPGE-GFCCVEGCSA-N
MW285.37 g/mol
LogP1.69
Rot. Bonds5

About (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 7127688) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID7127688
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1C
InChIInChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-6-5-9(3)10(4)7-11/h5-8,12,14H,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyVCLPOYKTLXKPGE-GFCCVEGCSA-N
XLogP1.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-[(4-amino-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343811
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanoic acid
CID 79009391
2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122068003
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 7127688) is (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1C.
What is the InChIKey of (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is VCLPOYKTLXKPGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-6-5-9(3)10(4)7-11/h5-8,12,14H,1-4H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 7127688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).