(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid

C14H21NO4S — CID 61141889

IUPAC(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)(C)C)cc1C
InChIInChI=1S/C14H21NO4S/c1-9-6-7-11(8-10(9)2)20(18,19)15-12(13(16)17)14(3,4)5/h6-8,12,15H,1-5H3,(H,16,17)/t12-/m1/s1
InChIKeyKDXMCUQCDIKEBT-GFCCVEGCSA-N
MW299.39 g/mol
LogP2.08
Rot. Bonds4

About (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 61141889) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID61141889
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)(C)C)cc1C
InChIInChI=1S/C14H21NO4S/c1-9-6-7-11(8-10(9)2)20(18,19)15-12(13(16)17)14(3,4)5/h6-8,12,15H,1-5H3,(H,16,17)/t12-/m1/s1
InChIKeyKDXMCUQCDIKEBT-GFCCVEGCSA-N
XLogP2.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 43468075
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
(2R)-2-[(2,4-dibromophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 61141889) is (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid is Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)(C)C)cc1C.
What is the InChIKey of (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is KDXMCUQCDIKEBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9-6-7-11(8-10(9)2)20(18,19)15-12(13(16)17)14(3,4)5/h6-8,12,15H,1-5H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61141889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).