2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid

C12H17N3O5S — CID 65219240

IUPAC2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-2-8(11(16)17)7-14-12(18)15-9-3-5-10(6-4-9)21(13,19)20/h3-6,8H,2,7H2,1H3,(H,16,17)(H2,13,19,20)(H2,14,15,18)
InChIKeyLKUCCQYGCATEOX-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.57
Rot. Bonds6

About 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid

2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 65219240) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid
PubChem CID65219240
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-2-8(11(16)17)7-14-12(18)15-9-3-5-10(6-4-9)21(13,19)20/h3-6,8H,2,7H2,1H3,(H,16,17)(H2,13,19,20)(H2,14,15,18)
InChIKeyLKUCCQYGCATEOX-UHFFFAOYSA-N
XLogP0.57
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(naphthalen-2-ylcarbamoylamino)methyl]butanoic acid
CID 65222360
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
1-(2-oxoethyl)-3-(4-sulfamoylphenyl)urea
CID 146027008
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855
1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)urea
CID 46445537
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
1-(2-methoxyethoxymethyl)-3-(4-sulfamoylphenyl)urea
CID 108894310
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-sulfamoylphenyl)urea
CID 42958119
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213
2-[[(4-acetamidobenzoyl)amino]methyl]butanoic acid
CID 65218021
(2R)-2-amino-N-(4-sulfamoylphenyl)pentanamide
CID 107568013
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid (CID 65219240) is 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is LKUCCQYGCATEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-2-8(11(16)17)7-14-12(18)15-9-3-5-10(6-4-9)21(13,19)20/h3-6,8H,2,7H2,1H3,(H,16,17)(H2,13,19,20)(H2,14,15,18).
What are the key properties of 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid?
2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-sulfamoylphenyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65219240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).