2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid

C14H18N2O8S — CID 137374760

IUPAC2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid
SMILESCS(=O)(=O)OCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O8S/c1-25(22,23)24-8-9-2-4-10(5-3-9)15-14(21)16-11(13(19)20)6-7-12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyXWGITCLKFYNLHS-UHFFFAOYSA-N
MW374.37 g/mol
LogP0.60
Rot. Bonds9

About 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid

2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid (PubChem CID 137374760) has the molecular formula C14H18N2O8S and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid
PubChem CID137374760
Molecular FormulaC14H18N2O8S
Molecular Weight374.37 g/mol
Exact Mass374.08
IUPAC Name2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid
SMILESCS(=O)(=O)OCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O8S/c1-25(22,23)24-8-9-2-4-10(5-3-9)15-14(21)16-11(13(19)20)6-7-12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyXWGITCLKFYNLHS-UHFFFAOYSA-N
XLogP0.60
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 142867656
(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
CID 58617944
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
CID 78046840

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid (CID 137374760) is 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid is CS(=O)(=O)OCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid?
The InChIKey is XWGITCLKFYNLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O8S/c1-25(22,23)24-8-9-2-4-10(5-3-9)15-14(21)16-11(13(19)20)6-7-12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid?
2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid has a molecular weight of 374.37 g/mol, XLogP of 0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 137374760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).