2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid

C9H18N2O6S — CID 114111684

IUPAC2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCCS(=O)(=O)CCNC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C9H18N2O6S/c1-3-18(16,17)5-4-10-9(15)11-7(6(2)12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyFUJOJFDNSMQNQD-UHFFFAOYSA-N
MW282.32 g/mol
LogP-1.45
Rot. Bonds7

About 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid

2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid (PubChem CID 114111684) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
PubChem CID114111684
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCCS(=O)(=O)CCNC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C9H18N2O6S/c1-3-18(16,17)5-4-10-9(15)11-7(6(2)12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyFUJOJFDNSMQNQD-UHFFFAOYSA-N
XLogP-1.45
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
CID 104966135
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
2-(2-propylsulfonylethylcarbamoylamino)propanoic acid
CID 106722813
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966520
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
(2S)-2-[2-(ethylsulfamoyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 113363904
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid (CID 114111684) is 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid is CCS(=O)(=O)CCNC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid?
The InChIKey is FUJOJFDNSMQNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-3-18(16,17)5-4-10-9(15)11-7(6(2)12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15).
What are the key properties of 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid?
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 114111684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).