4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid

C9H14ClNO5 — CID 90271705

IUPAC4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCC(=O)O)C(=O)Cl
InChIInChI=1S/C9H14ClNO5/c10-9(16)11(5-1-3-7(12)13)6-2-4-8(14)15/h1-6H2,(H,12,13)(H,14,15)
InChIKeyQMHPKPQKLKGLHN-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.38
Rot. Bonds8

About 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid

4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid (PubChem CID 90271705) has the molecular formula C9H14ClNO5 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid
PubChem CID90271705
Molecular FormulaC9H14ClNO5
Molecular Weight251.67 g/mol
Exact Mass251.06
IUPAC Name4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCC(=O)O)C(=O)Cl
InChIInChI=1S/C9H14ClNO5/c10-9(16)11(5-1-3-7(12)13)6-2-4-8(14)15/h1-6H2,(H,12,13)(H,14,15)
InChIKeyQMHPKPQKLKGLHN-UHFFFAOYSA-N
XLogP1.38
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[Carbonochloridoyl(methyl)amino]butanoic acid
CID 22124152
4-[Formyl(propyl)amino]butanoic acid
CID 53873287
4-[Carboxy(methyl)amino]butanoic acid
CID 122599761
4-(N-ethylacetamido)butanoic acid
CID 154939317
4-[Methyl(propanoyl)amino]butanoic acid
CID 43090089
4-[Butanoyl(methyl)amino]butanoic acid
CID 43151783
4-(Diacetylamino)butanoic acid
CID 82075276
4-[Acetyl(2-carboxyethyl)amino]butanoic acid
CID 82323147
4-[3-Carboxypropyl(sulfanylcarbonyl)amino]butanoic acid
CID 88643531

Frequently Asked Questions

What is the IUPAC name of 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid?
The IUPAC name of 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid (CID 90271705) is 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid.
What is the SMILES notation for 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid?
The canonical SMILES for 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid is O=C(O)CCCN(CCCC(=O)O)C(=O)Cl.
What is the InChIKey of 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid?
The InChIKey is QMHPKPQKLKGLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO5/c10-9(16)11(5-1-3-7(12)13)6-2-4-8(14)15/h1-6H2,(H,12,13)(H,14,15).
What are the key properties of 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid?
4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid has a molecular weight of 251.67 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carbonochloridoyl(3-carboxypropyl)amino]butanoic acid is sourced from PubChem (CID 90271705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).