4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid

C10H16N4O3 — CID 80540898

IUPAC4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)NCc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-7(9(15)16)2-3-12-10(17)13-5-8-4-11-6-14-8/h4,6-7H,2-3,5H2,1H3,(H,11,14)(H,15,16)(H2,12,13,17)
InChIKeyKNQPSUJQJBLPGB-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.32
Rot. Bonds6

About 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid

4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid (PubChem CID 80540898) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid
PubChem CID80540898
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)NCc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-7(9(15)16)2-3-12-10(17)13-5-8-4-11-6-14-8/h4,6-7H,2-3,5H2,1H3,(H,11,14)(H,15,16)(H2,12,13,17)
InChIKeyKNQPSUJQJBLPGB-UHFFFAOYSA-N
XLogP0.32
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828209
(2R)-3-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)propanoic acid
CID 80757819
2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid
CID 81081195
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2R)-2-amino-N-(1H-imidazol-5-ylmethyl)-3-methylbutanamide
CID 79014032
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 80540931
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497755
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid (CID 80540898) is 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid is CC(CCNC(=O)NCc1cnc[nH]1)C(=O)O.
What is the InChIKey of 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid?
The InChIKey is KNQPSUJQJBLPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7(9(15)16)2-3-12-10(17)13-5-8-4-11-6-14-8/h4,6-7H,2-3,5H2,1H3,(H,11,14)(H,15,16)(H2,12,13,17).
What are the key properties of 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid?
4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 80540898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).