2-(carboxymethylamino)pent-4-enoic acid

C7H11NO4 — CID 87158121

IUPAC2-(carboxymethylamino)pent-4-enoic acid
SMILESC=CCC(NCC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-5(7(11)12)8-4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyYCFQMNFDAQUXKE-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.31
Rot. Bonds6

About 2-(carboxymethylamino)pent-4-enoic acid

2-(carboxymethylamino)pent-4-enoic acid (PubChem CID 87158121) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(carboxymethylamino)pent-4-enoic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)pent-4-enoic acid
PubChem CID87158121
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name2-(carboxymethylamino)pent-4-enoic acid
SMILESC=CCC(NCC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-5(7(11)12)8-4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyYCFQMNFDAQUXKE-UHFFFAOYSA-N
XLogP-0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(carboxymethylamino)pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylamino)pent-4-enoic acid?
The IUPAC name of 2-(carboxymethylamino)pent-4-enoic acid (CID 87158121) is 2-(carboxymethylamino)pent-4-enoic acid.
What is the SMILES notation for 2-(carboxymethylamino)pent-4-enoic acid?
The canonical SMILES for 2-(carboxymethylamino)pent-4-enoic acid is C=CCC(NCC(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethylamino)pent-4-enoic acid?
The InChIKey is YCFQMNFDAQUXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-3-5(7(11)12)8-4-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)(H,11,12).
What are the key properties of 2-(carboxymethylamino)pent-4-enoic acid?
2-(carboxymethylamino)pent-4-enoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)pent-4-enoic acid is sourced from PubChem (CID 87158121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).