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

C20H28N2O9S — CID 23645114

IUPAC5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESCC(C)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H28N2O9S/c1-12(2)15(19(27)22-13(11-23)9-18(25)26)5-3-4-8-21-32(30,31)14-6-7-17(24)16(10-14)20(28)29/h6-7,10-13,15,21,24H,3-5,8-9H2,1-2H3,(H,22,27)(H,25,26)(H,28,29)/t13-,15?/m0/s1
InChIKeyOUPLZEATDHGVRD-CFMCSPIPSA-N
MW472.52 g/mol
LogP0.97
Rot. Bonds14

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

5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 23645114) has the molecular formula C20H28N2O9S and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID23645114
Molecular FormulaC20H28N2O9S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESCC(C)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H28N2O9S/c1-12(2)15(19(27)22-13(11-23)9-18(25)26)5-3-4-8-21-32(30,31)14-6-7-17(24)16(10-14)20(28)29/h6-7,10-13,15,21,24H,3-5,8-9H2,1-2H3,(H,22,27)(H,25,26)(H,28,29)/t13-,15?/m0/s1
InChIKeyOUPLZEATDHGVRD-CFMCSPIPSA-N
XLogP0.97
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 50.97
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]-6-methylheptyl]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]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid (CID 23645114) is 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid is CC(C)C(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]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is OUPLZEATDHGVRD-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H28N2O9S/c1-12(2)15(19(27)22-13(11-23)9-18(25)26)5-3-4-8-21-32(30,31)14-6-7-17(24)16(10-14)20(28)29/h6-7,10-13,15,21,24H,3-5,8-9H2,1-2H3,(H,22,27)(H,25,26)(H,28,29)/t13-,15?/m0/s1.
What are the key properties of 5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 472.52 g/mol, XLogP of 0.97, 14 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]-6-methylheptyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 23645114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).