3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid

C19H17N5O5S — CID 664987

IUPAC3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H17N5O5S/c1-29-18(28)13-5-7-15(8-6-13)24-19(21-22-23-24)30-11-16(25)20-10-12-3-2-4-14(9-12)17(26)27/h2-9H,10-11H2,1H3,(H,20,25)(H,26,27)
InChIKeyXEMKMVJECJZREN-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.56
Rot. Bonds8

About 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid

3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid (PubChem CID 664987) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
PubChem CID664987
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Name3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H17N5O5S/c1-29-18(28)13-5-7-15(8-6-13)24-19(21-22-23-24)30-11-16(25)20-10-12-3-2-4-14(9-12)17(26)27/h2-9H,10-11H2,1H3,(H,20,25)(H,26,27)
InChIKeyXEMKMVJECJZREN-UHFFFAOYSA-N
XLogP1.56
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
4-(5-Benzylsulfanyltetrazol-1-yl)benzoic acid
CID 777746
Methyl 4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073050
propyl 4-(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate
CID 2248039
4-(5-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
CID 935211
4-{5-[(mesitylmethyl)thio]-1H-tetrazol-1-yl}benzoic acid
CID 1038411
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
2-[[2-[[1-(2,4-Dimethylphenyl)-5-tetrazolyl]thio]-1-oxoethyl]amino]benzoic acid methyl ester
CID 1291441
Butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 2630185
ethyl 4-[({[1-(3-hydroxypropyl)-1H-tetrazol-5-yl]thio}acetyl)amino]benzoate
CID 2712032
Methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 62705491
Cambridge id 6694362
CID 1333190

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid (CID 664987) is 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid is COC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The InChIKey is XEMKMVJECJZREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-29-18(28)13-5-7-15(8-6-13)24-19(21-22-23-24)30-11-16(25)20-10-12-3-2-4-14(9-12)17(26)27/h2-9H,10-11H2,1H3,(H,20,25)(H,26,27).
What are the key properties of 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid has a molecular weight of 427.44 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 664987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).