2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid

C12H20N4O3 — CID 61184302

IUPAC2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)NCCCn1ccnc1
InChIInChI=1S/C12H20N4O3/c1-2-6-16(9-11(17)18)12(19)14-4-3-7-15-8-5-13-10-15/h5,8,10H,2-4,6-7,9H2,1H3,(H,14,19)(H,17,18)
InChIKeyGDAIFGVWWGTOAA-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.78
Rot. Bonds8

About 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid

2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid (PubChem CID 61184302) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid
PubChem CID61184302
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)NCCCn1ccnc1
InChIInChI=1S/C12H20N4O3/c1-2-6-16(9-11(17)18)12(19)14-4-3-7-15-8-5-13-10-15/h5,8,10H,2-4,6-7,9H2,1H3,(H,14,19)(H,17,18)
InChIKeyGDAIFGVWWGTOAA-UHFFFAOYSA-N
XLogP0.78
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic 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

2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
2-[carboxymethyl(2-imidazol-1-ylethylcarbamoyl)amino]acetic acid
CID 63646315
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea
CID 164606173
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
2-[ethyl(3-imidazol-1-ylpropanoyl)amino]acetic acid
CID 61021860
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 62822054
3-imidazol-1-ylpropylurea
CID 22179621
3-[3-imidazol-1-ylpropyl(pentyl)amino]propanoic acid
CID 82328294
carbonic acid;1-dodecylimidazole
CID 175596781
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308

Frequently Asked Questions

What is the IUPAC name of 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid?
The IUPAC name of 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid (CID 61184302) is 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid is CCCN(CC(=O)O)C(=O)NCCCn1ccnc1.
What is the InChIKey of 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid?
The InChIKey is GDAIFGVWWGTOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-2-6-16(9-11(17)18)12(19)14-4-3-7-15-8-5-13-10-15/h5,8,10H,2-4,6-7,9H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid?
2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid has a molecular weight of 268.32 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid is sourced from PubChem (CID 61184302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).