(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid

C12H16N2O6S — CID 107825809

IUPAC(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H16N2O6S/c1-21(19,20)9-4-2-8(3-5-9)13-12(18)14-10(6-7-15)11(16)17/h2-5,10,15H,6-7H2,1H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyRSKNPRZPPHHJRZ-JTQLQIEISA-N
MW316.34 g/mol
LogP0.05
Rot. Bonds6

About (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid (PubChem CID 107825809) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
PubChem CID107825809
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H16N2O6S/c1-21(19,20)9-4-2-8(3-5-9)13-12(18)14-10(6-7-15)11(16)17/h2-5,10,15H,6-7H2,1H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1
InChIKeyRSKNPRZPPHHJRZ-JTQLQIEISA-N
XLogP0.05
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 107825750
4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66356513
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821893
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822994

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid (CID 107825809) is (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid is CS(=O)(=O)c1ccc(NC(=O)N[C@@H](CCO)C(=O)O)cc1.
What is the InChIKey of (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid?
The InChIKey is RSKNPRZPPHHJRZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-21(19,20)9-4-2-8(3-5-9)13-12(18)14-10(6-7-15)11(16)17/h2-5,10,15H,6-7H2,1H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid has a molecular weight of 316.34 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107825809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).