3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid

C17H27NO3 — CID 141349315

IUPAC3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid
SMILESCC(ON(C(C)(C)C)C(C)(C)CC(=O)O)c1ccccc1
InChIInChI=1S/C17H27NO3/c1-13(14-10-8-7-9-11-14)21-18(16(2,3)4)17(5,6)12-15(19)20/h7-11,13H,12H2,1-6H3,(H,19,20)
InChIKeyOLFZMTPLHBYYCI-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.03
Rot. Bonds6

About 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid

3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid (PubChem CID 141349315) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid
PubChem CID141349315
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid
SMILESCC(ON(C(C)(C)C)C(C)(C)CC(=O)O)c1ccccc1
InChIInChI=1S/C17H27NO3/c1-13(14-10-8-7-9-11-14)21-18(16(2,3)4)17(5,6)12-15(19)20/h7-11,13H,12H2,1-6H3,(H,19,20)
InChIKeyOLFZMTPLHBYYCI-UHFFFAOYSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 132607463
CID 132607463
3-[tert-butyl(2-phenylpropyl)amino]propanoic acid
CID 65058523
N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine
CID 101256886
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2-(1-phenylethyl)butanedioic acid
CID 2837676
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
3-[2-(1-methoxyethyl)phenyl]-3-methylbutanoic acid
CID 115112920
3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042443

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid (CID 141349315) is 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid is CC(ON(C(C)(C)C)C(C)(C)CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid?
The InChIKey is OLFZMTPLHBYYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13(14-10-8-7-9-11-14)21-18(16(2,3)4)17(5,6)12-15(19)20/h7-11,13H,12H2,1-6H3,(H,19,20).
What are the key properties of 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid?
3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid has a molecular weight of 293.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(1-phenylethoxy)amino]-3-methylbutanoic acid is sourced from PubChem (CID 141349315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).