2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid

C17H25NO4S — CID 119241322

IUPAC2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)NCCSCC(=O)O
InChIInChI=1S/C17H25NO4S/c1-12(16(21)18-9-10-23-11-15(19)20)22-14-7-5-13(6-8-14)17(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyGKSBNOHWDZYSPS-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.69
Rot. Bonds8

About 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid

2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119241322) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119241322
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)NCCSCC(=O)O
InChIInChI=1S/C17H25NO4S/c1-12(16(21)18-9-10-23-11-15(19)20)22-14-7-5-13(6-8-14)17(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyGKSBNOHWDZYSPS-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119242397
2-(4-tert-butylphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 21367134
(2R)-2-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 94033716
2-(4-tert-butylphenoxy)-N-(2-methylpropyl)propanamide
CID 19204146
2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
CID 115731510
2-(4-tert-butylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2960859
N-(3-amino-2-methylpropyl)-2-(4-tert-butylphenoxy)propanamide
CID 119997217
2-(4-tert-butylphenoxy)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 46422027
(2S)-2-(4-tert-butylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 99702454
(2R)-2-(4-tert-butylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 99702455
2-(4-tert-butylphenoxy)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445906
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid (CID 119241322) is 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is GKSBNOHWDZYSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12(16(21)18-9-10-23-11-15(19)20)22-14-7-5-13(6-8-14)17(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 339.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).