3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid

C17H27NO2 — CID 65060726

IUPAC3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-6-18(11-13(4)17(19)20)14(5)16-9-7-15(8-10-16)12(2)3/h7-10,12-14H,6,11H2,1-5H3,(H,19,20)
InChIKeyLEAFRPLFVGVMDX-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.91
Rot. Bonds7

About 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid

3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid (PubChem CID 65060726) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
PubChem CID65060726
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-6-18(11-13(4)17(19)20)14(5)16-9-7-15(8-10-16)12(2)3/h7-10,12-14H,6,11H2,1-5H3,(H,19,20)
InChIKeyLEAFRPLFVGVMDX-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
2-methyl-3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82329010
3-[ethyl-(2-methyl-1-phenylpropyl)amino]-2-methylpropanoic acid
CID 65061408
2-[carboxymethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65065744
3-[ethyl(1-naphthalen-1-ylethyl)amino]-2-methylpropanoic acid
CID 65060972
3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid
CID 65060825
3-[ethyl(1-phenylpropan-2-yl)amino]-2-methylpropanoic acid
CID 65060873
3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid
CID 65061851
N'-ethyl-N'-[1-(4-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 114231042
2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
CID 82321032
3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65072257
3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid
CID 107355391

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid (CID 65060726) is 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is LEAFRPLFVGVMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-18(11-13(4)17(19)20)14(5)16-9-7-15(8-10-16)12(2)3/h7-10,12-14H,6,11H2,1-5H3,(H,19,20).
What are the key properties of 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid?
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65060726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).