3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid

C23H26N2O8S — CID 23645130

IUPAC3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C23H26N2O8S/c26-15-18(14-21(27)28)25-22(29)20(16-7-2-1-3-8-16)11-4-5-12-24-34(32,33)19-10-6-9-17(13-19)23(30)31/h1-3,6-10,13,15,18,20,24H,4-5,11-12,14H2,(H,25,29)(H,27,28)(H,30,31)/t18-,20?/m0/s1
InChIKeyMRQYYMNQYZJKNI-LROBGIAVSA-N
MW490.53 g/mol
LogP1.78
Rot. Bonds14

About 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid

3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid (PubChem CID 23645130) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid
PubChem CID23645130
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Name3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C23H26N2O8S/c26-15-18(14-21(27)28)25-22(29)20(16-7-2-1-3-8-16)11-4-5-12-24-34(32,33)19-10-6-9-17(13-19)23(30)31/h1-3,6-10,13,15,18,20,24H,4-5,11-12,14H2,(H,25,29)(H,27,28)(H,30,31)/t18-,20?/m0/s1
InChIKeyMRQYYMNQYZJKNI-LROBGIAVSA-N
XLogP1.78
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 51.78
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-oxo-5-phenylhexyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid
CID 58594562
(3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid
CID 135559049
5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid
CID 10255842
3-(propylsulfamoyl)benzoic acid
CID 2442822
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240
3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid
CID 87720879
3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid
CID 10455224
3-[2-[2-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoic acid
CID 167955743
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
[amino-[3-[[4-(3-carboxyanilino)-4-oxobutyl]sulfamoyl]phenyl]methylidene]azanium
CID 91929601

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid (CID 23645130) is 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid is O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid?
The InChIKey is MRQYYMNQYZJKNI-LROBGIAVSA-N. The full InChI is InChI=1S/C23H26N2O8S/c26-15-18(14-21(27)28)25-22(29)20(16-7-2-1-3-8-16)11-4-5-12-24-34(32,33)19-10-6-9-17(13-19)23(30)31/h1-3,6-10,13,15,18,20,24H,4-5,11-12,14H2,(H,25,29)(H,27,28)(H,30,31)/t18-,20?/m0/s1.
What are the key properties of 3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid?
3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid has a molecular weight of 490.53 g/mol, XLogP of 1.78, 14 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-oxo-5-phenylhexyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 23645130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).