5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid

C21H24N2O9S2 — CID 10255842

IUPAC5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccs1
InChIInChI=1S/C21H24N2O9S2/c24-12-13(10-19(26)27)23-20(28)15(18-5-3-9-33-18)4-1-2-8-22-34(31,32)14-6-7-17(25)16(11-14)21(29)30/h3,5-7,9,11-13,15,22,25H,1-2,4,8,10H2,(H,23,28)(H,26,27)(H,29,30)/t13-,15?/m1/s1
InChIKeyQDFWBTHASASXBN-AFYYWNPRSA-N
MW512.56 g/mol
LogP1.54
Rot. Bonds14

About 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid

5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 10255842) has the molecular formula C21H24N2O9S2 and a molecular weight of 512.56 g/mol. Its IUPAC name is 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID10255842
Molecular FormulaC21H24N2O9S2
Molecular Weight512.56 g/mol
Exact Mass512.09
IUPAC Name5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccs1
InChIInChI=1S/C21H24N2O9S2/c24-12-13(10-19(26)27)23-20(28)15(18-5-3-9-33-18)4-1-2-8-22-34(31,32)14-6-7-17(25)16(11-14)21(29)30/h3,5-7,9,11-13,15,22,25H,1-2,4,8,10H2,(H,23,28)(H,26,27)(H,29,30)/t13-,15?/m1/s1
InChIKeyQDFWBTHASASXBN-AFYYWNPRSA-N
XLogP1.54
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid
CID 23645130
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid
CID 10051688
5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 90814128
(3S)-4-oxo-3-[[6-[[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoyl]amino]butanoic acid
CID 135559049
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383
3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxohexyl]sulfamoyl]benzoic acid
CID 58594562
5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
CID 91257697
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-hydroxy-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 82940283

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid (CID 10255842) is 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid is O=C[C@@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccs1.
What is the InChIKey of 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is QDFWBTHASASXBN-AFYYWNPRSA-N. The full InChI is InChI=1S/C21H24N2O9S2/c24-12-13(10-19(26)27)23-20(28)15(18-5-3-9-33-18)4-1-2-8-22-34(31,32)14-6-7-17(25)16(11-14)21(29)30/h3,5-7,9,11-13,15,22,25H,1-2,4,8,10H2,(H,23,28)(H,26,27)(H,29,30)/t13-,15?/m1/s1.
What are the key properties of 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 512.56 g/mol, XLogP of 1.54, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 10255842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).