(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid

C9H18N2O6S — CID 107827205

IUPAC(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
SMILESCS(=O)(=O)CCCNC(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-18(16,17)6-2-4-10-9(15)11-7(3-5-12)8(13)14/h7,12H,2-6H2,1H3,(H,13,14)(H2,10,11,15)/t7-/m1/s1
InChIKeyNUPNOLNCUANJQH-SSDOTTSWSA-N
MW282.32 g/mol
LogP-1.44
Rot. Bonds8

About (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid

(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid (PubChem CID 107827205) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
PubChem CID107827205
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
SMILESCS(=O)(=O)CCCNC(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-18(16,17)6-2-4-10-9(15)11-7(3-5-12)8(13)14/h7,12H,2-6H2,1H3,(H,13,14)(H2,10,11,15)/t7-/m1/s1
InChIKeyNUPNOLNCUANJQH-SSDOTTSWSA-N
XLogP-1.44
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic 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

(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
(2R)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340659
(2S)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 114175731
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
CID 106340544

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid (CID 107827205) is (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid is CS(=O)(=O)CCCNC(=O)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The InChIKey is NUPNOLNCUANJQH-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-18(16,17)6-2-4-10-9(15)11-7(3-5-12)8(13)14/h7,12H,2-6H2,1H3,(H,13,14)(H2,10,11,15)/t7-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107827205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).