2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid

C14H19NO4S2 — CID 119242397

IUPAC2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
SMILESCSc1ccc(OC(C)C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S2/c1-10(14(18)15-7-8-21-9-13(16)17)19-11-3-5-12(20-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyNNCNJYOKUPJBPQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.11
Rot. Bonds9

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

2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242397) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242397
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
SMILESCSc1ccc(OC(C)C(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S2/c1-10(14(18)15-7-8-21-9-13(16)17)19-11-3-5-12(20-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyNNCNJYOKUPJBPQ-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-tert-butylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119241322
4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid
CID 119168846
2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
CID 115731510
(2R)-N-(2-benzylsulfanylethyl)-2-(4-fluorophenoxy)propanamide
CID 26075071
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid
CID 120694625
(2R)-2-phenoxy-N-(2-phenylsulfanylethyl)propanamide
CID 31790666
4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid
CID 119204413
(2R)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416820
(2S)-N-(2-benzylsulfanylethyl)-2-(4-methoxyphenoxy)propanamide
CID 42115635
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
(2R)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416822

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid (CID 119242397) is 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid is CSc1ccc(OC(C)C(=O)NCCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is NNCNJYOKUPJBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-10(14(18)15-7-8-21-9-13(16)17)19-11-3-5-12(20-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 329.44 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).