2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid

C13H22N4O3 — CID 62822054

IUPAC2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C(=O)NCCCCn1ccnc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-13(2,11(18)19)16(3)12(20)15-6-4-5-8-17-9-7-14-10-17/h7,9-10H,4-6,8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyAIONYFSTVJICKT-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.17
Rot. Bonds7

About 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid

2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 62822054) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID62822054
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C(=O)NCCCCn1ccnc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-13(2,11(18)19)16(3)12(20)15-6-4-5-8-17-9-7-14-10-17/h7,9-10H,4-6,8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyAIONYFSTVJICKT-UHFFFAOYSA-N
XLogP1.17
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic 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-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
2-methyl-2-[methyl(2-pyrazol-1-ylethylcarbamoyl)amino]propanoic acid
CID 62821667
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid
CID 61184302
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026

Frequently Asked Questions

What is the IUPAC name of 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid (CID 62822054) is 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid is CN(C(=O)NCCCCn1ccnc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is AIONYFSTVJICKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-13(2,11(18)19)16(3)12(20)15-6-4-5-8-17-9-7-14-10-17/h7,9-10H,4-6,8H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62822054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).