3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid

C17H27NO2 — CID 65058278

IUPAC3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid
SMILESCc1ccc(C)c(C(C)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H27NO2/c1-12-7-8-13(2)15(11-12)14(3)18(17(4,5)6)10-9-16(19)20/h7-8,11,14H,9-10H2,1-6H3,(H,19,20)
InChIKeyAUGAPVFDEJIPPO-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.94
Rot. Bonds5

About 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid

3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid (PubChem CID 65058278) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid
PubChem CID65058278
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid
SMILESCc1ccc(C)c(C(C)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H27NO2/c1-12-7-8-13(2)15(11-12)14(3)18(17(4,5)6)10-9-16(19)20/h7-8,11,14H,9-10H2,1-6H3,(H,19,20)
InChIKeyAUGAPVFDEJIPPO-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060736
3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 60829315
3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid
CID 65058470
5-(2,5-dimethylphenyl)-5-(methylamino)pentanoic acid
CID 116953082
3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid
CID 65058848
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953536
2-[cyclopentyl-[1-(2,5-dimethylphenyl)ethyl]amino]acetic acid
CID 65058262
4-amino-5-[1-(2,5-dimethylphenyl)ethylamino]-5-oxopentanoic acid
CID 64887951
3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid
CID 65058660
3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
CID 43322308
5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid
CID 82349627

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid (CID 65058278) is 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid is Cc1ccc(C)c(C(C)N(CCC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid?
The InChIKey is AUGAPVFDEJIPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12-7-8-13(2)15(11-12)14(3)18(17(4,5)6)10-9-16(19)20/h7-8,11,14H,9-10H2,1-6H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid?
3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 65058278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).