3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid

C12H20N4O4 — CID 103159174

IUPAC3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCCc1nccn1C)CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-16-6-5-13-10(16)3-4-14-12(19)15-8-9(20-2)7-11(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyOTVCSLUPRIPHGE-UHFFFAOYSA-N
MW284.32 g/mol
LogP-0.25
Rot. Bonds8

About 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid

3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 103159174) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID103159174
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCCc1nccn1C)CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-16-6-5-13-10(16)3-4-14-12(19)15-8-9(20-2)7-11(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyOTVCSLUPRIPHGE-UHFFFAOYSA-N
XLogP-0.25
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 82003366
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 103158690
4-amino-5-[2-(1-methylimidazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 64890881
3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 81069374
3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038535
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 115610745
2,2-dimethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 63696362
3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid (CID 103159174) is 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid is COC(CNC(=O)NCCc1nccn1C)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is OTVCSLUPRIPHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-16-6-5-13-10(16)3-4-14-12(19)15-8-9(20-2)7-11(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid?
3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 284.32 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103159174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).