3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid

C17H27NO2 — CID 65061851

IUPAC3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(CC(C)C)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-5-18(12-14(4)17(19)20)16(11-13(2)3)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,19,20)
InChIKeyVNOIWEAKLFZTCC-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.82
Rot. Bonds8

About 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid

3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid (PubChem CID 65061851) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid
PubChem CID65061851
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(CC(C)C)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-5-18(12-14(4)17(19)20)16(11-13(2)3)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,19,20)
InChIKeyVNOIWEAKLFZTCC-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[ethyl-(3-methyl-1-phenylbutyl)amino]acetic acid
CID 65063538
3-[ethyl-(2-methyl-1-phenylpropyl)amino]-2-methylpropanoic acid
CID 65061408
3-[ethyl(2-methylpropyl)amino]-3-phenylpropanoic acid
CID 63067218
2-methyl-3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82329010
3-[ethyl(1-phenylpropan-2-yl)amino]-2-methylpropanoic acid
CID 65060873
3-[ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]-2-methylpropanoic acid
CID 65060726
3-[ethyl(2-ethylbutyl)amino]-3-phenylpropanoic acid
CID 63074344
3-[ethyl(1-naphthalen-1-ylethyl)amino]-2-methylpropanoic acid
CID 65060972
N-ethyl-N-(2-methylpropyl)-1-phenyl-N'-propan-2-ylethane-1,2-diamine
CID 62422185
3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
CID 82328455
(2R)-2-(diethylamino)-2-phenylacetic acid;hydrochloride
CID 66750067
(2R)-2-(diethylamino)-2-phenylethanol
CID 13119692

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid (CID 65061851) is 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(CC(C)C)c1ccccc1.
What is the InChIKey of 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid?
The InChIKey is VNOIWEAKLFZTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-18(12-14(4)17(19)20)16(11-13(2)3)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid?
3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-methyl-1-phenylbutyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65061851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).