2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid

C10H12N4O3 — CID 79287610

IUPAC2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1cnc[nH]1
InChIInChI=1S/C10H12N4O3/c1-2-3-14(6-9(15)16)10(17)12-5-8-4-11-7-13-8/h1,4,7H,3,5-6H2,(H,11,13)(H,12,17)(H,15,16)
InChIKeyJFHZFMUWOPRWAG-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.36
Rot. Bonds5

About 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid

2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79287610) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
PubChem CID79287610
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1cnc[nH]1
InChIInChI=1S/C10H12N4O3/c1-2-3-14(6-9(15)16)10(17)12-5-8-4-11-7-13-8/h1,4,7H,3,5-6H2,(H,11,13)(H,12,17)(H,15,16)
InChIKeyJFHZFMUWOPRWAG-UHFFFAOYSA-N
XLogP-0.36
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea
CID 79161079
2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 79282955
2-[1,2-oxazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106421103
2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283538
2-[(2-methylpyrimidin-4-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79282923
2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283241
3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821309
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
N-(1H-imidazol-5-ylmethyl)-2,6-dimethylbenzamide
CID 113258424
2,6-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methylbenzamide
CID 82815562
N-(1H-imidazol-5-ylmethyl)prop-2-yn-1-amine
CID 62762970

Frequently Asked Questions

What is the IUPAC name of 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid (CID 79287610) is 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)NCc1cnc[nH]1.
What is the InChIKey of 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is JFHZFMUWOPRWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-2-3-14(6-9(15)16)10(17)12-5-8-4-11-7-13-8/h1,4,7H,3,5-6H2,(H,11,13)(H,12,17)(H,15,16).
What are the key properties of 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid?
2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 236.23 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79287610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).