2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid

C13H22N4O3 — CID 79800984

IUPAC2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-3-13(2,11(18)19)16-12(20)15-6-4-5-8-17-9-7-14-10-17/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyFJBGPRFAAYEAJE-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.22
Rot. Bonds8

About 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid

2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid (PubChem CID 79800984) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
PubChem CID79800984
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCCCCn1ccnc1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-3-13(2,11(18)19)16-12(20)15-6-4-5-8-17-9-7-14-10-17/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyFJBGPRFAAYEAJE-UHFFFAOYSA-N
XLogP1.22
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.22
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-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate
CID 71848258
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 62822054
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 81066388
2-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 65222765
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid
CID 7530166

Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid (CID 79800984) is 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)NCCCCn1ccnc1)C(=O)O.
What is the InChIKey of 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid?
The InChIKey is FJBGPRFAAYEAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-13(2,11(18)19)16-12(20)15-6-4-5-8-17-9-7-14-10-17/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid?
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 79800984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).