2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid

C14H23N3O3 — CID 139244409

IUPAC2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid
SMILESCCC(CC(C)C(=O)NCCCn1ccnc1)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-3-12(14(19)20)9-11(2)13(18)16-5-4-7-17-8-6-15-10-17/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyKREXOLHYTXSBCZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.53
Rot. Bonds9

About 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid

2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid (PubChem CID 139244409) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid
PubChem CID139244409
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid
SMILESCCC(CC(C)C(=O)NCCCn1ccnc1)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-3-12(14(19)20)9-11(2)13(18)16-5-4-7-17-8-6-15-10-17/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyKREXOLHYTXSBCZ-UHFFFAOYSA-N
XLogP1.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
2-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2933526
5-(2-ethyl-1H-imidazol-1-yl)-5-oxopentanoic acid
CID 6620569
N-(3-imidazol-1-ylpropyl)cyclopentanecarboxamide
CID 4108958
2-Ethyl-N-(3-(1H-imidazol-1-yl)propyl)hexanamide
CID 3023068
3-Amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
CID 175396666
5-[3-(1H-imidazol-3-ium-3-yl)propylamino]-5-oxopentanoic acid
CID 139212099
2-ethyl-5-[3-(1H-imidazol-3-ium-3-yl)propylamino]-4-methyl-5-oxopentanoic acid
CID 139244410
2-Ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoate
CID 139244411
6-[[1-(Difluoromethyl)imidazol-2-yl]methylamino]-4-methylhexanoic acid
CID 65289856
5-[(1-Methylimidazol-2-yl)amino]-3-(trifluoromethyl)pentanoic acid
CID 112737737
3-[4-(Imidazol-1-ylmethyl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 168452020

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid?
The IUPAC name of 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid (CID 139244409) is 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid is CCC(CC(C)C(=O)NCCCn1ccnc1)C(=O)O.
What is the InChIKey of 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid?
The InChIKey is KREXOLHYTXSBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-12(14(19)20)9-11(2)13(18)16-5-4-7-17-8-6-15-10-17/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid?
2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 139244409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).