3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid

C13H20N4O3 — CID 82003366

IUPAC3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
SMILESCn1ccnc1CCNC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C13H20N4O3/c1-17-7-6-14-11(17)4-5-15-13(20)16-10(8-12(18)19)9-2-3-9/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyAREONSNSCGPGRS-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.52
Rot. Bonds7

About 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid

3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 82003366) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
PubChem CID82003366
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
SMILESCn1ccnc1CCNC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C13H20N4O3/c1-17-7-6-14-11(17)4-5-15-13(20)16-10(8-12(18)19)9-2-3-9/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyAREONSNSCGPGRS-UHFFFAOYSA-N
XLogP0.52
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 103159174
2-cyclopropyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-pyrrolidin-1-ylacetamide
CID 86791142
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
N-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 63007268
2-amino-2-cyclopropyl-N-[2-(1-methylimidazol-2-yl)ethyl]propanamide
CID 61212990
4-amino-5-[2-(1-methylimidazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 64890881
3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-cyclopropylpropanoic acid
CID 114154454
2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 79388870
4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 115293095
3-cyclopropyl-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 106037678
1-cyclopentyl-3-[2-(1-methylimidazol-2-yl)ethyl]thiourea
CID 116508143

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid (CID 82003366) is 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid is Cn1ccnc1CCNC(=O)NC(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is AREONSNSCGPGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-17-7-6-14-11(17)4-5-15-13(20)16-10(8-12(18)19)9-2-3-9/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid?
3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 82003366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).