(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid

C14H21NO4S — CID 78972782

IUPAC(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-9-6-7-11(14(3,4)5)8-12(9)20(18,19)15-10(2)13(16)17/h6-8,10,15H,1-5H3,(H,16,17)/t10-/m1/s1
InChIKeyNNTVTJKCUMYTGI-SNVBAGLBSA-N
MW299.39 g/mol
LogP2.04
Rot. Bonds4

About (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid

(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 78972782) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
PubChem CID78972782
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-9-6-7-11(14(3,4)5)8-12(9)20(18,19)15-10(2)13(16)17/h6-8,10,15H,1-5H3,(H,16,17)/t10-/m1/s1
InChIKeyNNTVTJKCUMYTGI-SNVBAGLBSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
CID 54991350
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 79027133
(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid
CID 992315
2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 122068118
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide
CID 97071037
(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid
CID 120660272
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43169502
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]propanoic acid
CID 54991538
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid (CID 78972782) is (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is NNTVTJKCUMYTGI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9-6-7-11(14(3,4)5)8-12(9)20(18,19)15-10(2)13(16)17/h6-8,10,15H,1-5H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid?
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 78972782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).