methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride

C12H25ClN2O3 — CID 119344222

IUPACmethyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride
SMILESCCC(CC)(CC(=O)OC)NC(=O)CCCN.Cl
InChIInChI=1S/C12H24N2O3.ClH/c1-4-12(5-2,9-11(16)17-3)14-10(15)7-6-8-13;/h4-9,13H2,1-3H3,(H,14,15);1H
InChIKeyULVQFTDJSLQKRL-UHFFFAOYSA-N
MW280.80 g/mol
LogP1.39
Rot. Bonds8

About methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride

methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride (PubChem CID 119344222) has the molecular formula C12H25ClN2O3 and a molecular weight of 280.80 g/mol. Its IUPAC name is methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride
PubChem CID119344222
Molecular FormulaC12H25ClN2O3
Molecular Weight280.80 g/mol
Exact Mass280.16
IUPAC Namemethyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride
SMILESCCC(CC)(CC(=O)OC)NC(=O)CCCN.Cl
InChIInChI=1S/C12H24N2O3.ClH/c1-4-12(5-2,9-11(16)17-3)14-10(15)7-6-8-13;/h4-9,13H2,1-3H3,(H,14,15);1H
InChIKeyULVQFTDJSLQKRL-UHFFFAOYSA-N
XLogP1.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-aminopropanoylamino)-3-ethylpentanoate;hydrochloride
CID 119344210
methyl 3-[(2-aminoacetyl)amino]-3-ethylpentanoate;hydrochloride
CID 119344212
methyl 3-[(2-aminoacetyl)amino]-3-ethylpentanoate
CID 119344213
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]butanamide
CID 107865748
N-[3-(aminomethyl)pentan-3-yl]-5-methoxypentanamide;hydrochloride
CID 119570681
methyl 4-aminobutanoate;dihydrochloride
CID 170991800
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-ethylpentanoate
CID 119344217
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25270442
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride?
The IUPAC name of methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride (CID 119344222) is methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride.
What is the SMILES notation for methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride?
The canonical SMILES for methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride is CCC(CC)(CC(=O)OC)NC(=O)CCCN.Cl.
What is the InChIKey of methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride?
The InChIKey is ULVQFTDJSLQKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.ClH/c1-4-12(5-2,9-11(16)17-3)14-10(15)7-6-8-13;/h4-9,13H2,1-3H3,(H,14,15);1H.
What are the key properties of methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride?
methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride has a molecular weight of 280.80 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride is sourced from PubChem (CID 119344222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).