4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid

C11H18N4O3 — CID 64518115

IUPAC4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C11H18N4O3/c1-14(7-3-4-10(16)17)11(18)15(2)8-9-12-5-6-13-9/h5-6H,3-4,7-8H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyKBYSUPUXCLNTSG-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.76
Rot. Bonds6

About 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid

4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid (PubChem CID 64518115) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid
PubChem CID64518115
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C11H18N4O3/c1-14(7-3-4-10(16)17)11(18)15(2)8-9-12-5-6-13-9/h5-6H,3-4,7-8H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyKBYSUPUXCLNTSG-UHFFFAOYSA-N
XLogP0.76
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886
2-[ethyl-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]acetic acid
CID 64519075
2-[cyclopentyl-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]acetic acid
CID 64519851
N-(1H-imidazol-2-ylmethyl)-N-methylheptanamide
CID 63940803
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 64511880
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669
4-[methyl-[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 43563730
3-(1H-imidazol-2-yl)propanoic acid
CID 175951913
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 64511881
2-butyl-1H-imidazole;hexanoic acid
CID 175164203
phenyl N-(1H-imidazol-2-ylmethyl)-N-methylcarbamate
CID 63939472

Frequently Asked Questions

What is the IUPAC name of 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid (CID 64518115) is 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid?
The InChIKey is KBYSUPUXCLNTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-14(7-3-4-10(16)17)11(18)15(2)8-9-12-5-6-13-9/h5-6H,3-4,7-8H2,1-2H3,(H,12,13)(H,16,17).
What are the key properties of 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid?
4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 64518115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).