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

C12H12ClNO5S — CID 63650372

IUPAC2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO5S/c13-8-1-3-9(4-2-8)20-7-10(15)14(5-11(16)17)6-12(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyCEEBIIGAVYWHIP-UHFFFAOYSA-N
MW317.75 g/mol
LogP1.43
Rot. Bonds7

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

2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid (PubChem CID 63650372) has the molecular formula C12H12ClNO5S and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
PubChem CID63650372
Molecular FormulaC12H12ClNO5S
Molecular Weight317.75 g/mol
Exact Mass317.01
IUPAC Name2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO5S/c13-8-1-3-9(4-2-8)20-7-10(15)14(5-11(16)17)6-12(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyCEEBIIGAVYWHIP-UHFFFAOYSA-N
XLogP1.43
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 63651913
2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
CID 107434105
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
CID 63072580
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 54900940
2-(4-chlorophenyl)sulfanyl-N,N-bis(furan-2-ylmethyl)acetamide
CID 112767047
2-[cyclopropylmethyl-(2-phenylsulfanylacetyl)amino]acetic acid
CID 43655362
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 676713
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
2-(4-chlorophenyl)sulfanyl-N',N'-diphenylacetohydrazide
CID 5245438
2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
CID 60826867
N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 16552641

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid (CID 63650372) is 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid?
The InChIKey is CEEBIIGAVYWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5S/c13-8-1-3-9(4-2-8)20-7-10(15)14(5-11(16)17)6-12(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid?
2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid has a molecular weight of 317.75 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid is sourced from PubChem (CID 63650372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).