3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid

C12H20N4O3 — CID 81069374

IUPAC3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCc1nccn1C)CC(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-9(6-11(17)18)7-14-12(19)15-8-10-13-4-5-16(10)2/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyQPEWDVULSJZDIV-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.72
Rot. Bonds7

About 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid

3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid (PubChem CID 81069374) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid
PubChem CID81069374
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCc1nccn1C)CC(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-9(6-11(17)18)7-14-12(19)15-8-10-13-4-5-16(10)2/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyQPEWDVULSJZDIV-UHFFFAOYSA-N
XLogP0.72
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81073177
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064
2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 63293866
3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 103159174
(2R)-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 130637454
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 81066388
3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106005611
2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
CID 63293690
N-(2-ethylbutyl)-1-methylimidazole-2-carboxamide
CID 115646653
N-[(1-methylimidazol-2-yl)methyl]-3,3-diphenylpropanamide
CID 110444641

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid (CID 81069374) is 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NCc1nccn1C)CC(=O)O.
What is the InChIKey of 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is QPEWDVULSJZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-9(6-11(17)18)7-14-12(19)15-8-10-13-4-5-16(10)2/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid?
3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81069374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).