3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid

C9H11N3O3 — CID 175030906

IUPAC3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)NC(=O)n1ccnc1
InChIInChI=1S/C9H11N3O3/c1-6(8(13)14)7(2)11-9(15)12-4-3-10-5-12/h3-5,7H,1H2,2H3,(H,11,15)(H,13,14)
InChIKeyCZFFRBWXCKUHKY-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.47
Rot. Bonds3

About 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid

3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid (PubChem CID 175030906) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid
PubChem CID175030906
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)NC(=O)n1ccnc1
InChIInChI=1S/C9H11N3O3/c1-6(8(13)14)7(2)11-9(15)12-4-3-10-5-12/h3-5,7H,1H2,2H3,(H,11,15)(H,13,14)
InChIKeyCZFFRBWXCKUHKY-UHFFFAOYSA-N
XLogP0.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic 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

N-[(2R)-1-amino-1-oxopropan-2-yl]imidazole-1-carboxamide
CID 126980828
N-[(2S)-butan-2-yl]imidazole-1-carboxamide
CID 39871202
imidazole-1-carboxamide;propan-2-ol
CID 121360857
N-[1-(4-tert-butylphenyl)ethyl]imidazole-1-carboxamide
CID 81257953
N-(1-piperidin-1-ylpropan-2-yl)imidazole-1-carboxamide
CID 54965407
methyl hydrogen carbonate;1-prop-1-en-2-ylimidazole
CID 174740575
N-(3-methyl-2-propan-2-ylbutyl)imidazole-1-carboxamide
CID 102908387
N-[(1R)-1-(2-bromophenyl)ethyl]imidazole-1-carboxamide
CID 81397436
N-[1-(2H-tetrazol-5-yl)ethyl]imidazole-1-carboxamide
CID 81270154
N-[(1-methylimidazol-2-yl)methyl]imidazole-1-carboxamide
CID 63295768
N-ethoxyimidazole-1-carboxamide
CID 71385822
N-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazole-1-carboxamide
CID 81258195

Frequently Asked Questions

What is the IUPAC name of 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid?
The IUPAC name of 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid (CID 175030906) is 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid.
What is the SMILES notation for 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid?
The canonical SMILES for 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid is C=C(C(=O)O)C(C)NC(=O)n1ccnc1.
What is the InChIKey of 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid?
The InChIKey is CZFFRBWXCKUHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-6(8(13)14)7(2)11-9(15)12-4-3-10-5-12/h3-5,7H,1H2,2H3,(H,11,15)(H,13,14).
What are the key properties of 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid?
3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazole-1-carbonylamino)-2-methylidenebutanoic acid is sourced from PubChem (CID 175030906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).