2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride

C15H23ClN2O3 — CID 119912479

IUPAC2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
SMILESCC(C)c1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-10(2)12-5-7-13(8-6-12)16-14(18)9-17(4)11(3)15(19)20;/h5-8,10-11H,9H2,1-4H3,(H,16,18)(H,19,20);1H
InChIKeyBWNXGPPJWVSGRS-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.58
Rot. Bonds6

About 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride

2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride (PubChem CID 119912479) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
PubChem CID119912479
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
SMILESCC(C)c1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-10(2)12-5-7-13(8-6-12)16-14(18)9-17(4)11(3)15(19)20;/h5-8,10-11H,9H2,1-4H3,(H,16,18)(H,19,20);1H
InChIKeyBWNXGPPJWVSGRS-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
2-[1-hydroxypropan-2-yl(methyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 115772236
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912469
2-[2-aminoethyl(methyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 62688099
2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913394
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
2-[butyl(methyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 55353682
2-iodo-N-(4-propan-2-ylphenyl)acetamide
CID 60723215
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
2-(methylamino)-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119672801

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride (CID 119912479) is 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride is CC(C)c1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1.Cl.
What is the InChIKey of 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride?
The InChIKey is BWNXGPPJWVSGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-10(2)12-5-7-13(8-6-12)16-14(18)9-17(4)11(3)15(19)20;/h5-8,10-11H,9H2,1-4H3,(H,16,18)(H,19,20);1H.
What are the key properties of 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride?
2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).