6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid

C18H27NO4 — CID 53263967

IUPAC6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid
SMILESCC(C)(C)c1ccccc1OCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C18H27NO4/c1-18(2,3)14-9-6-7-10-15(14)23-13-16(20)19-12-8-4-5-11-17(21)22/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyUCLMMCGXYUQTNB-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.12
Rot. Bonds9

About 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid

6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid (PubChem CID 53263967) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid
PubChem CID53263967
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid
SMILESCC(C)(C)c1ccccc1OCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C18H27NO4/c1-18(2,3)14-9-6-7-10-15(14)23-13-16(20)19-12-8-4-5-11-17(21)22/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyUCLMMCGXYUQTNB-UHFFFAOYSA-N
XLogP3.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(2-tert-butylphenoxy)acetamide
CID 7676560
3-[[2-(2-tert-butylphenoxy)acetyl]amino]-N-propylpropanamide
CID 60551513
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
CID 17233420
2-[[2-(2-tert-butylphenoxy)acetyl]amino]acetate
CID 9170941
4-[[2-(2-chlorophenoxy)acetyl]amino]butanoic acid
CID 43239206
2-(2-tert-butylphenoxy)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392853
2-(2-tert-butylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7658830
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836
6-[[2-(2-methoxyphenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119352357
3-[[2-(2-tert-butylphenoxy)acetyl]amino]butanoic acid
CID 119221548
2-(2-tert-butylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9173698
2-(2-tert-butylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 54776459

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid (CID 53263967) is 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid is CC(C)(C)c1ccccc1OCC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid?
The InChIKey is UCLMMCGXYUQTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(2,3)14-9-6-7-10-15(14)23-13-16(20)19-12-8-4-5-11-17(21)22/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid?
6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid is sourced from PubChem (CID 53263967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).