(2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid

C13H19N3O5S — CID 167896354

IUPAC(2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1N(C)C
InChIInChI=1S/C13H19N3O5S/c1-8-4-5-9(6-11(8)16(2)3)22(20,21)15-10(13(18)19)7-12(14)17/h4-6,10,15H,7H2,1-3H3,(H2,14,17)(H,18,19)/t10-/m1/s1
InChIKeyGCBYHTDNQBFSFW-SNVBAGLBSA-N
MW329.38 g/mol
LogP-0.33
Rot. Bonds7

About (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 167896354) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID167896354
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name(2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1N(C)C
InChIInChI=1S/C13H19N3O5S/c1-8-4-5-9(6-11(8)16(2)3)22(20,21)15-10(13(18)19)7-12(14)17/h4-6,10,15H,7H2,1-3H3,(H2,14,17)(H,18,19)/t10-/m1/s1
InChIKeyGCBYHTDNQBFSFW-SNVBAGLBSA-N
XLogP-0.33
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
(2R)-4-amino-4-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 104935181
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
CID 28538089
ethyl 3-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-2-hydroxybutanoate
CID 139017531
4-amino-2-[(3-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084159
(2R)-4-amino-2-[(3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 30052010
3-(dimethylamino)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 71911224
3-(dimethylamino)-N-(2-hydroxy-1-phenylethyl)-4-methylbenzenesulfonamide
CID 71911398
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
(2R)-4-amino-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935170

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid (CID 167896354) is (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid is Cc1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc1N(C)C.
What is the InChIKey of (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is GCBYHTDNQBFSFW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-8-4-5-9(6-11(8)16(2)3)22(20,21)15-10(13(18)19)7-12(14)17/h4-6,10,15H,7H2,1-3H3,(H2,14,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 329.38 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[3-(dimethylamino)-4-methylphenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167896354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).