5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid

C16H17NO4S — CID 168594404

IUPAC5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
SMILESO=C(O)c1cc(NCC(O)CO)ccc1Sc1ccccc1
InChIInChI=1S/C16H17NO4S/c18-10-12(19)9-17-11-6-7-15(14(8-11)16(20)21)22-13-4-2-1-3-5-13/h1-8,12,17-19H,9-10H2,(H,20,21)
InChIKeyYXGQYIGQCONIAP-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.30
Rot. Bonds7

About 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid

5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid (PubChem CID 168594404) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
PubChem CID168594404
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
SMILESO=C(O)c1cc(NCC(O)CO)ccc1Sc1ccccc1
InChIInChI=1S/C16H17NO4S/c18-10-12(19)9-17-11-6-7-15(14(8-11)16(20)21)22-13-4-2-1-3-5-13/h1-8,12,17-19H,9-10H2,(H,20,21)
InChIKeyYXGQYIGQCONIAP-UHFFFAOYSA-N
XLogP2.30
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373
5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 168595086
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
2-chloro-5-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168593187
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
[3-(2,3-dihydroxypropylamino)phenyl]urea
CID 23202913
2-phenylsulfanyl-5-sulfamoylbenzoic acid
CID 43217535
3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol
CID 168594736
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid?
The IUPAC name of 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid (CID 168594404) is 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid.
What is the SMILES notation for 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid?
The canonical SMILES for 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid is O=C(O)c1cc(NCC(O)CO)ccc1Sc1ccccc1.
What is the InChIKey of 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid?
The InChIKey is YXGQYIGQCONIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-10-12(19)9-17-11-6-7-15(14(8-11)16(20)21)22-13-4-2-1-3-5-13/h1-8,12,17-19H,9-10H2,(H,20,21).
What are the key properties of 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid?
5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid is sourced from PubChem (CID 168594404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).