2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid

C13H17NO4S — CID 54900940

IUPAC2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSc1ccc(OC)cc1
InChIInChI=1S/C13H17NO4S/c1-3-14(8-13(16)17)12(15)9-19-11-6-4-10(18-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeySWZNENHDPXNUNV-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.72
Rot. Bonds7

About 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid

2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid (PubChem CID 54900940) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
PubChem CID54900940
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSc1ccc(OC)cc1
InChIInChI=1S/C13H17NO4S/c1-3-14(8-13(16)17)12(15)9-19-11-6-4-10(18-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeySWZNENHDPXNUNV-UHFFFAOYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 63651913
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
methyl 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-ethylamino]acetate
CID 61383260
2-[ethyl-[2-(4-methoxyphenoxy)acetyl]amino]acetic acid
CID 54900881
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetamide
CID 8908053
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8908059
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 63650372
N-ethyl-N-(2-methylprop-2-enyl)-2-phenylsulfanylacetamide
CID 78762330
2-[ethyl-[2-(4-methoxyphenyl)butanoyl]amino]acetic acid
CID 120686488
N-ethyl-N-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 55380115
2-[ethyl-[(4-methoxyphenyl)-methylcarbamoyl]amino]acetic acid
CID 62002689

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid (CID 54900940) is 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CSc1ccc(OC)cc1.
What is the InChIKey of 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid?
The InChIKey is SWZNENHDPXNUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-14(8-13(16)17)12(15)9-19-11-6-4-10(18-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid?
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid is sourced from PubChem (CID 54900940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).