2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid

C13H17N3O5S — CID 90311544

IUPAC2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
SMILESC=C(CCCNC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H17N3O5S/c1-9(12(17)18)3-2-8-15-13(19)16-10-4-6-11(7-5-10)22(14,20)21/h4-7H,1-3,8H2,(H,17,18)(H2,14,20,21)(H2,15,16,19)
InChIKeyVYQVMYKMSFTKMT-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.88
Rot. Bonds7

About 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid

2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid (PubChem CID 90311544) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
PubChem CID90311544
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
SMILESC=C(CCCNC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H17N3O5S/c1-9(12(17)18)3-2-8-15-13(19)16-10-4-6-11(7-5-10)22(14,20)21/h4-7H,1-3,8H2,(H,17,18)(H2,14,20,21)(H2,15,16,19)
InChIKeyVYQVMYKMSFTKMT-UHFFFAOYSA-N
XLogP0.88
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(4-hydroxyphenyl)carbamoylamino]-2-methylideneheptanoic acid
CID 54195000
4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
CID 10495711
1-phenyl-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 110293756
7-[(4-sulfamoylphenyl)carbamoylamino]heptanoyl azide
CID 21281464
1-(4-sulfamoylphenyl)-3-(3-triethoxysilylpropyl)urea
CID 102277551
1-(2-oxoethyl)-3-(4-sulfamoylphenyl)urea
CID 146027008
2-[(4-sulfamoylphenyl)carbamoylamino]ethyl prop-2-enoate
CID 67140737
1-[3-(4-methylphenoxy)propyl]-3-(4-sulfamoylphenyl)urea
CID 108881255
N-[4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108989678
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
CID 61183507
1-[3-[(3R)-oxolan-3-yl]propyl]-3-(4-sulfamoylphenyl)urea
CID 125179663

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid (CID 90311544) is 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid is C=C(CCCNC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is VYQVMYKMSFTKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-9(12(17)18)3-2-8-15-13(19)16-10-4-6-11(7-5-10)22(14,20)21/h4-7H,1-3,8H2,(H,17,18)(H2,14,20,21)(H2,15,16,19).
What are the key properties of 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid?
2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 327.36 g/mol, XLogP of 0.88, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 90311544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).