2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid

C15H21NO4S — CID 119241879

IUPAC2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C)c(OCC(=O)NCCSCC(=O)O)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-10-6-11(2)15(12(3)7-10)20-8-13(17)16-4-5-21-9-14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLBVWQLADWVJFIP-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.92
Rot. Bonds8

About 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241879) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241879
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C)c(OCC(=O)NCCSCC(=O)O)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-10-6-11(2)15(12(3)7-10)20-8-13(17)16-4-5-21-9-14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLBVWQLADWVJFIP-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.92
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-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241694
3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 43092392
2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
CID 120526672
2-hydroxy-4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]butanoic acid
CID 107831855
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113
N-(3-phenylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978152
2-[2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
CID 120526468
N-(3-anilinopropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 56586633
N-[2-(methylamino)propyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 120828911
N-(2,3-dihydroxypropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 66177734
(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 107832946
N-[2-(4-aminophenyl)ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 119548920

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid (CID 119241879) is 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid is Cc1cc(C)c(OCC(=O)NCCSCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is LBVWQLADWVJFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-6-11(2)15(12(3)7-10)20-8-13(17)16-4-5-21-9-14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 311.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).