3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid

C14H24N4O3 — CID 81066388

IUPAC3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCCCn1ccnc1)CC(=O)O
InChIInChI=1S/C14H24N4O3/c1-2-12(9-13(19)20)10-17-14(21)16-5-3-4-7-18-8-6-15-11-18/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyGGWNIPYAZLLWBG-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.46
Rot. Bonds10

About 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid

3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid (PubChem CID 81066388) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
PubChem CID81066388
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCCCn1ccnc1)CC(=O)O
InChIInChI=1S/C14H24N4O3/c1-2-12(9-13(19)20)10-17-14(21)16-5-3-4-7-18-8-6-15-11-18/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyGGWNIPYAZLLWBG-UHFFFAOYSA-N
XLogP1.46
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 65222765
(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
CID 114007106
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid
CID 7530166

Frequently Asked Questions

What is the IUPAC name of 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid (CID 81066388) is 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid is CCC(CNC(=O)NCCCCn1ccnc1)CC(=O)O.
What is the InChIKey of 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is GGWNIPYAZLLWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-2-12(9-13(19)20)10-17-14(21)16-5-3-4-7-18-8-6-15-11-18/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid?
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81066388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).