(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid

C12H17NO5S — CID 14100896

IUPAC(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C12H17NO5S/c1-7-4-5-8(2)10(6-7)19(17,18)13-11(9(3)14)12(15)16/h4-6,9,11,13-14H,1-3H3,(H,15,16)/t9-,11+/m1/s1
InChIKeyYMNQPQOKBLZRQC-KOLCDFICSA-N
MW287.34 g/mol
LogP0.42
Rot. Bonds5

About (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid (PubChem CID 14100896) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
PubChem CID14100896
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C12H17NO5S/c1-7-4-5-8(2)10(6-7)19(17,18)13-11(9(3)14)12(15)16/h4-6,9,11,13-14H,1-3H3,(H,15,16)/t9-,11+/m1/s1
InChIKeyYMNQPQOKBLZRQC-KOLCDFICSA-N
XLogP0.42
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 78429212
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
N-(2,4-dimethylpentan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 53289057
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
(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
1,3-bis[(2,5-dimethylphenyl)sulfonyl]urea
CID 134090359
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
(2S,3R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935243
(2S,3R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935327
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid (CID 14100896) is (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid is Cc1ccc(C)c(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)c1.
What is the InChIKey of (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid?
The InChIKey is YMNQPQOKBLZRQC-KOLCDFICSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7-4-5-8(2)10(6-7)19(17,18)13-11(9(3)14)12(15)16/h4-6,9,11,13-14H,1-3H3,(H,15,16)/t9-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 14100896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).