5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid

C21H30N2O9S — CID 23645115

IUPAC5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESCC(C)CC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H30N2O9S/c1-13(2)9-14(20(28)23-15(12-24)10-19(26)27)5-3-4-8-22-33(31,32)16-6-7-18(25)17(11-16)21(29)30/h6-7,11-15,22,25H,3-5,8-10H2,1-2H3,(H,23,28)(H,26,27)(H,29,30)/t14?,15-/m0/s1
InChIKeyWUXRERCPLYVVGX-LOACHALJSA-N
MW486.54 g/mol
LogP1.36
Rot. Bonds15

About 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid

5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 23645115) has the molecular formula C21H30N2O9S and a molecular weight of 486.54 g/mol. Its IUPAC name is 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID23645115
Molecular FormulaC21H30N2O9S
Molecular Weight486.54 g/mol
Exact Mass486.17
IUPAC Name5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESCC(C)CC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H30N2O9S/c1-13(2)9-14(20(28)23-15(12-24)10-19(26)27)5-3-4-8-22-33(31,32)16-6-7-18(25)17(11-16)21(29)30/h6-7,11-15,22,25H,3-5,8-10H2,1-2H3,(H,23,28)(H,26,27)(H,29,30)/t14?,15-/m0/s1
InChIKeyWUXRERCPLYVVGX-LOACHALJSA-N
XLogP1.36
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 51.36
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'}

Analyze 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid (CID 23645115) is 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid is CC(C)CC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is WUXRERCPLYVVGX-LOACHALJSA-N. The full InChI is InChI=1S/C21H30N2O9S/c1-13(2)9-14(20(28)23-15(12-24)10-19(26)27)5-3-4-8-22-33(31,32)16-6-7-18(25)17(11-16)21(29)30/h6-7,11-15,22,25H,3-5,8-10H2,1-2H3,(H,23,28)(H,26,27)(H,29,30)/t14?,15-/m0/s1.
What are the key properties of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 486.54 g/mol, XLogP of 1.36, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-7-methyloctyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 23645115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).