5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid

C22H30N2O9S — CID 23645117

IUPAC5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C22H30N2O9S/c25-13-15(11-20(27)28)24-21(29)17(14-5-1-2-6-14)7-3-4-10-23-34(32,33)16-8-9-19(26)18(12-16)22(30)31/h8-9,12-15,17,23,26H,1-7,10-11H2,(H,24,29)(H,27,28)(H,30,31)/t15-,17?/m0/s1
InChIKeyDMUVKRVWEDSXJH-MYJWUSKBSA-N
MW498.55 g/mol
LogP1.50
Rot. Bonds14

About 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid

5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 23645117) has the molecular formula C22H30N2O9S and a molecular weight of 498.55 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID23645117
Molecular FormulaC22H30N2O9S
Molecular Weight498.55 g/mol
Exact Mass498.17
IUPAC Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C22H30N2O9S/c25-13-15(11-20(27)28)24-21(29)17(14-5-1-2-6-14)7-3-4-10-23-34(32,33)16-8-9-19(26)18(12-16)22(30)31/h8-9,12-15,17,23,26H,1-7,10-11H2,(H,24,29)(H,27,28)(H,30,31)/t15-,17?/m0/s1
InChIKeyDMUVKRVWEDSXJH-MYJWUSKBSA-N
XLogP1.50
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 51.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (CID 23645117) is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]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)C1CCCC1.
What is the InChIKey of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is DMUVKRVWEDSXJH-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H30N2O9S/c25-13-15(11-20(27)28)24-21(29)17(14-5-1-2-6-14)7-3-4-10-23-34(32,33)16-8-9-19(26)18(12-16)22(30)31/h8-9,12-15,17,23,26H,1-7,10-11H2,(H,24,29)(H,27,28)(H,30,31)/t15-,17?/m0/s1.
What are the key properties of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 498.55 g/mol, XLogP of 1.50, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-cyclopentyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 23645117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).