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

Name: 2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₇N₃O₅S — CID 90311544

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
PubChem CID	90311544
Molecular Formula	C₁₃H₁₇N₃O₅S
Molecular Weight	327.36 g/mol
Exact Mass	327.09
IUPAC Name	2-methylidene-5-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
SMILES	C=C(CCCNC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChI	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)
InChIKey	VYQVMYKMSFTKMT-UHFFFAOYSA-N
XLogP	0.88
TPSA	138.59 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.36
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 90311544 — identifiers, structure, computed properties (public domain)

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