5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid

C17H22N2O9S — CID 5327336

IUPAC5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H22N2O9S/c20-10-11(8-16(23)24)19-15(22)4-2-1-3-7-18-29(27,28)12-5-6-14(21)13(9-12)17(25)26/h5-6,9-11,18,21H,1-4,7-8H2,(H,19,22)(H,23,24)(H,25,26)/t11-/m0/s1
InChIKeyPLGQJIHCXVKCOL-NSHDSACASA-N
MW430.44 g/mol
LogP0.09
Rot. Bonds13

About 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid

5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327336) has the molecular formula C17H22N2O9S and a molecular weight of 430.44 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID5327336
Molecular FormulaC17H22N2O9S
Molecular Weight430.44 g/mol
Exact Mass430.10
IUPAC Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H22N2O9S/c20-10-11(8-16(23)24)19-15(22)4-2-1-3-7-18-29(27,28)12-5-6-14(21)13(9-12)17(25)26/h5-6,9-11,18,21H,1-4,7-8H2,(H,19,22)(H,23,24)(H,25,26)/t11-/m0/s1
InChIKeyPLGQJIHCXVKCOL-NSHDSACASA-N
XLogP0.09
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl)-2-Hydroxy-Benzoic Acid
CID 5287429
5-{[(4-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}phenyl)methyl]sulfamoyl}-2-hydroxybenzoic acid
CID 5327302
Inhibitor 66a
CID 5327308
Inhibitor 69a
CID 5327330
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-phenylpentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 9870833
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(thiophen-2-yl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645126
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(3-chlorophenyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 10459952
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-propylpentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645113
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(propan-2-yl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645114
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(2-methylpropyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645115
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(2-fluorophenyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645118
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(3-fluorophenyl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645119

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (CID 5327336) is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid is O=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is PLGQJIHCXVKCOL-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N2O9S/c20-10-11(8-16(23)24)19-15(22)4-2-1-3-7-18-29(27,28)12-5-6-14(21)13(9-12)17(25)26/h5-6,9-11,18,21H,1-4,7-8H2,(H,19,22)(H,23,24)(H,25,26)/t11-/m0/s1.
What are the key properties of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 430.44 g/mol, XLogP of 0.09, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).