2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid

C11H18N4O3 — CID 80541064

IUPAC2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCC(CCNC(=O)NCc1nccn1C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-8(10(16)17)3-4-13-11(18)14-7-9-12-5-6-15(9)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyGGIBCXQAMFUYNQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.33
Rot. Bonds6

About 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid

2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 80541064) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID80541064
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCC(CCNC(=O)NCc1nccn1C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-8(10(16)17)3-4-13-11(18)14-7-9-12-5-6-15(9)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyGGIBCXQAMFUYNQ-UHFFFAOYSA-N
XLogP0.33
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 63293866
2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid
CID 80539688
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
N-[(1-methylimidazol-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 63293461
(2R)-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 130637454
3-amino-2-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 63293672
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 80540931
3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 81069374
2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166253435
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 115610745

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid (CID 80541064) is 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid is CC(CCNC(=O)NCc1nccn1C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is GGIBCXQAMFUYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(10(16)17)3-4-13-11(18)14-7-9-12-5-6-15(9)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid?
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 80541064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).