5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

C21H18N2O4S — CID 18894447

IUPAC5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
SMILESNc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1
InChIInChI=1S/C21H18N2O4S/c22-14-7-4-8-16(11-14)28-19(13-5-2-1-3-6-13)20(25)23-15-9-10-18(24)17(12-15)21(26)27/h1-12,19,24H,22H2,(H,23,25)(H,26,27)
InChIKeyJRNBZGGKTZZHIE-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.14
Rot. Bonds6

About 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid

5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 18894447) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
PubChem CID18894447
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
SMILESNc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1
InChIInChI=1S/C21H18N2O4S/c22-14-7-4-8-16(11-14)28-19(13-5-2-1-3-6-13)20(25)23-15-9-10-18(24)17(12-15)21(26)27/h1-12,19,24H,22H2,(H,23,25)(H,26,27)
InChIKeyJRNBZGGKTZZHIE-UHFFFAOYSA-N
XLogP4.14
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18897265
2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 18894384
5-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18901789
2-(3-aminophenyl)sulfanyl-N-(3-chlorophenyl)-2-phenylacetamide
CID 18894387
2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896113
2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906397
2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18905245
5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 18894218
5-[[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 19311638
2-(3-aminophenyl)sulfanyl-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 18894711
5-[[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 21383703
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid (CID 18894447) is 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is Nc1cccc(SC(C(=O)Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)c1.
What is the InChIKey of 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is JRNBZGGKTZZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c22-14-7-4-8-16(11-14)28-19(13-5-2-1-3-6-13)20(25)23-15-9-10-18(24)17(12-15)21(26)27/h1-12,19,24H,22H2,(H,23,25)(H,26,27).
What are the key properties of 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid?
5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 18894447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).