4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid

C16H25NO3 — CID 63039632

IUPAC4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid
SMILESCNC(CCOc1cc(C)ccc1C(C)(C)C)C(=O)O
InChIInChI=1S/C16H25NO3/c1-11-6-7-12(16(2,3)4)14(10-11)20-9-8-13(17-5)15(18)19/h6-7,10,13,17H,8-9H2,1-5H3,(H,18,19)
InChIKeyCSGSMJQEQRUGRM-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.73
Rot. Bonds6

About 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid

4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid (PubChem CID 63039632) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid
PubChem CID63039632
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid
SMILESCNC(CCOc1cc(C)ccc1C(C)(C)C)C(=O)O
InChIInChI=1S/C16H25NO3/c1-11-6-7-12(16(2,3)4)14(10-11)20-9-8-13(17-5)15(18)19/h6-7,10,13,17H,8-9H2,1-5H3,(H,18,19)
InChIKeyCSGSMJQEQRUGRM-UHFFFAOYSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butan-1-ol
CID 64811237
2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642134
2-(2-tert-butyl-5-methylphenoxy)-N-methylacetamide
CID 19168129
2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]propanoic acid
CID 16642061
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63039728
4-(2-ethylphenoxy)-2-(methylamino)butanoic acid
CID 63034947
methyl 2-bromo-3-(2-tert-butyl-5-methylphenoxy)propanoate
CID 81092646
2-(cyclopropylamino)-4-(2,5-dimethylphenoxy)butanoic acid
CID 55143193
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid?
The IUPAC name of 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid (CID 63039632) is 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid is CNC(CCOc1cc(C)ccc1C(C)(C)C)C(=O)O.
What is the InChIKey of 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid?
The InChIKey is CSGSMJQEQRUGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-6-7-12(16(2,3)4)14(10-11)20-9-8-13(17-5)15(18)19/h6-7,10,13,17H,8-9H2,1-5H3,(H,18,19).
What are the key properties of 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid?
4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid is sourced from PubChem (CID 63039632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).