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

C13H15NO6S — CID 63651913

IUPAC2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
SMILESCOc1ccc(SCC(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C13H15NO6S/c1-20-9-2-4-10(5-3-9)21-8-11(15)14(6-12(16)17)7-13(18)19/h2-5H,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyQFHYFYQDUHTKQJ-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.79
Rot. Bonds8

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

2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid (PubChem CID 63651913) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
PubChem CID63651913
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
SMILESCOc1ccc(SCC(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C13H15NO6S/c1-20-9-2-4-10(5-3-9)21-8-11(15)14(6-12(16)17)7-13(18)19/h2-5H,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyQFHYFYQDUHTKQJ-UHFFFAOYSA-N
XLogP0.79
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 54900940
2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 63650372
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
N-(2-hydroxyethyl)-2-(4-methoxyphenyl)sulfanyl-N-prop-2-enylacetamide
CID 115775503
2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
CID 107434105
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetamide
CID 8908053
N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide
CID 115691423
methyl 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-ethylamino]acetate
CID 61383260
2-[ethyl-[2-(4-methoxyphenoxy)acetyl]amino]acetic acid
CID 54900881
N-ethyl-N-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 55380115
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8908059

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid (CID 63651913) is 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid is COc1ccc(SCC(=O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid?
The InChIKey is QFHYFYQDUHTKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-20-9-2-4-10(5-3-9)21-8-11(15)14(6-12(16)17)7-13(18)19/h2-5H,6-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid?
2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid has a molecular weight of 313.33 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid is sourced from PubChem (CID 63651913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).