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

C18H24N2O9S — CID 23645111

IUPAC5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C18H24N2O9S/c1-11(17(25)20-12(10-21)8-16(23)24)4-2-3-7-19-30(28,29)13-5-6-15(22)14(9-13)18(26)27/h5-6,9-12,19,22H,2-4,7-8H2,1H3,(H,20,25)(H,23,24)(H,26,27)/t11?,12-/m0/s1
InChIKeyYPNGEFMUSFEBOX-KIYNQFGBSA-N
MW444.46 g/mol
LogP0.33
Rot. Bonds13

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

5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 23645111) has the molecular formula C18H24N2O9S and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID23645111
Molecular FormulaC18H24N2O9S
Molecular Weight444.46 g/mol
Exact Mass444.12
IUPAC Name5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid
SMILESCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C18H24N2O9S/c1-11(17(25)20-12(10-21)8-16(23)24)4-2-3-7-19-30(28,29)13-5-6-15(22)14(9-13)18(26)27/h5-6,9-12,19,22H,2-4,7-8H2,1H3,(H,20,25)(H,23,24)(H,26,27)/t11?,12-/m0/s1
InChIKeyYPNGEFMUSFEBOX-KIYNQFGBSA-N
XLogP0.33
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 50.33
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-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid (CID 23645111) is 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid is 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-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is YPNGEFMUSFEBOX-KIYNQFGBSA-N. The full InChI is InChI=1S/C18H24N2O9S/c1-11(17(25)20-12(10-21)8-16(23)24)4-2-3-7-19-30(28,29)13-5-6-15(22)14(9-13)18(26)27/h5-6,9-12,19,22H,2-4,7-8H2,1H3,(H,20,25)(H,23,24)(H,26,27)/t11?,12-/m0/s1.
What are the key properties of 5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid?
5-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 444.46 g/mol, XLogP of 0.33, 13 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-methyl-6-oxohexyl]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 23645111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).