2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride

C18H37ClN2O4 — CID 87081473

IUPAC2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)CN(CCCCCCN)C(C(=O)O)C(C)(C)C.Cl
InChIInChI=1S/C18H36N2O4.ClH/c1-17(2,3)15(16(22)23)20(12-10-8-7-9-11-19)13-14(21)24-18(4,5)6;/h15H,7-13,19H2,1-6H3,(H,22,23);1H
InChIKeyMAQXRBFHJRYJDC-UHFFFAOYSA-N
MW380.96 g/mol
LogP3.07
Rot. Bonds10

About 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride

2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride (PubChem CID 87081473) has the molecular formula C18H37ClN2O4 and a molecular weight of 380.96 g/mol. Its IUPAC name is 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride
PubChem CID87081473
Molecular FormulaC18H37ClN2O4
Molecular Weight380.96 g/mol
Exact Mass380.24
IUPAC Name2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)CN(CCCCCCN)C(C(=O)O)C(C)(C)C.Cl
InChIInChI=1S/C18H36N2O4.ClH/c1-17(2,3)15(16(22)23)20(12-10-8-7-9-11-19)13-14(21)24-18(4,5)6;/h15H,7-13,19H2,1-6H3,(H,22,23);1H
InChIKeyMAQXRBFHJRYJDC-UHFFFAOYSA-N
XLogP3.07
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride with MolForge

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Related Compounds

(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 10495701
diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
CID 58695040
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane
CID 145080962
tert-butyl N-(6-aminohexyl)-N-sulfanylcarbamate
CID 167244428
tert-butyl 4,8-diaminooctanoate
CID 155444691
tert-butyl 2-[ethyl-(1-hydroxy-3-methylbutan-2-yl)amino]acetate
CID 87652560
tert-butyl 2-[3-aminopropyl(2-methoxyethyl)amino]acetate
CID 113366624
tert-butyl 2-[ethyl-(1-hydroxy-3-methylbutan-2-yl)amino]acetate;tert-butyl 2-[ethyl-[(2S)-1-hydroxypropan-2-yl]amino]acetate
CID 158128675
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977

Frequently Asked Questions

What is the IUPAC name of 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride?
The IUPAC name of 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride (CID 87081473) is 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride is CC(C)(C)OC(=O)CN(CCCCCCN)C(C(=O)O)C(C)(C)C.Cl.
What is the InChIKey of 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride?
The InChIKey is MAQXRBFHJRYJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4.ClH/c1-17(2,3)15(16(22)23)20(12-10-8-7-9-11-19)13-14(21)24-18(4,5)6;/h15H,7-13,19H2,1-6H3,(H,22,23);1H.
What are the key properties of 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride?
2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride has a molecular weight of 380.96 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride is sourced from PubChem (CID 87081473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).