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

C17H22N2O8S — CID 58594562

IUPAC3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H22N2O8S/c20-11-13(10-16(22)23)19-15(21)7-2-1-3-8-18-28(26,27)14-6-4-5-12(9-14)17(24)25/h4-6,9,11,13,18H,1-3,7-8,10H2,(H,19,21)(H,22,23)(H,24,25)/t13-/m0/s1
InChIKeyPEPHLKCDIFRIHP-ZDUSSCGKSA-N
MW414.44 g/mol
LogP0.38
Rot. Bonds13

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

3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid (PubChem CID 58594562) has the molecular formula C17H22N2O8S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid
PubChem CID58594562
Molecular FormulaC17H22N2O8S
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC Name3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H22N2O8S/c20-11-13(10-16(22)23)19-15(21)7-2-1-3-8-18-28(26,27)14-6-4-5-12(9-14)17(24)25/h4-6,9,11,13,18H,1-3,7-8,10H2,(H,19,21)(H,22,23)(H,24,25)/t13-/m0/s1
InChIKeyPEPHLKCDIFRIHP-ZDUSSCGKSA-N
XLogP0.38
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid
CID 23645130
3-(propylsulfamoyl)benzoic acid
CID 2442822
[amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium
CID 91929601
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240
N-[6-(2-benzoylhydrazinyl)-6-oxohexyl]benzenesulfonamide
CID 10810370
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
N-butyl-3-(2-methylpropanoyl)benzenesulfonamide
CID 39383401
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid (CID 58594562) is 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid is O=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid?
The InChIKey is PEPHLKCDIFRIHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O8S/c20-11-13(10-16(22)23)19-15(21)7-2-1-3-8-18-28(26,27)14-6-4-5-12(9-14)17(24)25/h4-6,9,11,13,18H,1-3,7-8,10H2,(H,19,21)(H,22,23)(H,24,25)/t13-/m0/s1.
What are the key properties of 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid?
3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid has a molecular weight of 414.44 g/mol, XLogP of 0.38, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 58594562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).