(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid

C13H19NO5S — CID 104933998

IUPAC(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCC[C@H](O)C(=O)O)c(C)c1
InChIInChI=1S/C13H19NO5S/c1-8-6-9(2)12(10(3)7-8)20(18,19)14-5-4-11(15)13(16)17/h6-7,11,14-15H,4-5H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyCZDNDLBLTJRWHM-NSHDSACASA-N
MW301.36 g/mol
LogP0.73
Rot. Bonds6

About (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid

(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid (PubChem CID 104933998) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
PubChem CID104933998
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCC[C@H](O)C(=O)O)c(C)c1
InChIInChI=1S/C13H19NO5S/c1-8-6-9(2)12(10(3)7-8)20(18,19)14-5-4-11(15)13(16)17/h6-7,11,14-15H,4-5H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyCZDNDLBLTJRWHM-NSHDSACASA-N
XLogP0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-4-methoxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 103876049
(2R)-2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119370391
4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104936210
(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215118
(2R)-3-methyl-2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119369658
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2,4,6-trimethylbenzenesulfonamide
CID 90524165
N-(3-methylbutyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 35515241
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
N-(3-methylbutyl)-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]acetamide
CID 113056893
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017
N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 64540008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid (CID 104933998) is (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid is Cc1cc(C)c(S(=O)(=O)NCC[C@H](O)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is CZDNDLBLTJRWHM-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO5S/c1-8-6-9(2)12(10(3)7-8)20(18,19)14-5-4-11(15)13(16)17/h6-7,11,14-15H,4-5H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid?
(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 104933998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).