(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate

C12H16NO4S- — CID 2241578

IUPAC(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
SMILESCc1cccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)c1
InChIInChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-5-9(3)7-10/h4-8,11,13H,1-3H3,(H,14,15)/p-1/t11-/m0/s1
InChIKeyBWWCEFJLVLTEJB-NSHDSACASA-M
MW270.33 g/mol
LogP0.05
Rot. Bonds5

About (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate

(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate (PubChem CID 2241578) has the molecular formula C12H16NO4S- and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
PubChem CID2241578
Molecular FormulaC12H16NO4S-
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
SMILESCc1cccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)c1
InChIInChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-5-9(3)7-10/h4-8,11,13H,1-3H3,(H,14,15)/p-1/t11-/m0/s1
InChIKeyBWWCEFJLVLTEJB-NSHDSACASA-M
XLogP0.05
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 78429212
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate
CID 2422442
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate
CID 7314858
(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 6936085
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzenesulfonamide
CID 110348988
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
N-(1-bromopropan-2-yl)-3-methylbenzenesulfonamide
CID 114294358
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 2423667

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate (CID 2241578) is (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate is Cc1cccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)c1.
What is the InChIKey of (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate?
The InChIKey is BWWCEFJLVLTEJB-NSHDSACASA-M. The full InChI is InChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-5-9(3)7-10/h4-8,11,13H,1-3H3,(H,14,15)/p-1/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate?
(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate has a molecular weight of 270.33 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 2241578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).