5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C31H23NO8S — CID 89328492

IUPAC5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CCSC(C(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H23NO8S/c33-19-7-10-22-25(15-19)40-26-16-20(34)8-11-23(26)28(22)21-9-6-18(14-24(21)31(38)39)32-30(37)29(41-13-12-27(35)36)17-4-2-1-3-5-17/h1-11,14-16,29,33H,12-13H2,(H,32,37)(H,35,36)(H,38,39)
InChIKeyRJLRZWMHTPKIQX-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.86
Rot. Bonds9

About 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 89328492) has the molecular formula C31H23NO8S and a molecular weight of 569.59 g/mol. Its IUPAC name is 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID89328492
Molecular FormulaC31H23NO8S
Molecular Weight569.59 g/mol
Exact Mass569.11
IUPAC Name5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CCSC(C(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H23NO8S/c33-19-7-10-22-25(15-19)40-26-16-20(34)8-11-23(26)28(22)21-9-6-18(14-24(21)31(38)39)32-30(37)29(41-13-12-27(35)36)17-4-2-1-3-5-17/h1-11,14-16,29,33H,12-13H2,(H,32,37)(H,35,36)(H,38,39)
InChIKeyRJLRZWMHTPKIQX-UHFFFAOYSA-N
XLogP5.86
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(5-methyl-4-oxohexan-2-yl)carbamothioylamino]benzoic acid
CID 90141874

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 89328492) is 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)CCSC(C(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is RJLRZWMHTPKIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO8S/c33-19-7-10-22-25(15-19)40-26-16-20(34)8-11-23(26)28(22)21-9-6-18(14-24(21)31(38)39)32-30(37)29(41-13-12-27(35)36)17-4-2-1-3-5-17/h1-11,14-16,29,33H,12-13H2,(H,32,37)(H,35,36)(H,38,39).
What are the key properties of 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 569.59 g/mol, XLogP of 5.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 89328492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).