5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

C19H18N2O9S — CID 5327302

IUPAC5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H18N2O9S/c22-10-13(7-17(24)25)21-18(26)12-3-1-11(2-4-12)9-20-31(29,30)14-5-6-16(23)15(8-14)19(27)28/h1-6,8,10,13,20,23H,7,9H2,(H,21,26)(H,24,25)(H,27,28)/t13-/m0/s1
InChIKeyFMTZTJFXNZOBIQ-ZDUSSCGKSA-N
MW450.43 g/mol
LogP0.34
Rot. Bonds10

About 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327302) has the molecular formula C19H18N2O9S and a molecular weight of 450.43 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID5327302
Molecular FormulaC19H18N2O9S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Name5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H18N2O9S/c22-10-13(7-17(24)25)21-18(26)12-3-1-11(2-4-12)9-20-31(29,30)14-5-6-16(23)15(8-14)19(27)28/h1-6,8,10,13,20,23H,7,9H2,(H,21,26)(H,24,25)(H,27,28)/t13-/m0/s1
InChIKeyFMTZTJFXNZOBIQ-ZDUSSCGKSA-N
XLogP0.34
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 5327302) is 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is FMTZTJFXNZOBIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O9S/c22-10-13(7-17(24)25)21-18(26)12-3-1-11(2-4-12)9-20-31(29,30)14-5-6-16(23)15(8-14)19(27)28/h1-6,8,10,13,20,23H,7,9H2,(H,21,26)(H,24,25)(H,27,28)/t13-/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 450.43 g/mol, XLogP of 0.34, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).