3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid

C18H17N3O8S — CID 5327339

IUPAC3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)nc1
InChIInChI=1S/C18H17N3O8S/c22-10-14(7-16(23)24)21-17(25)12-4-5-13(19-8-12)9-20-30(28,29)15-3-1-2-11(6-15)18(26)27/h1-6,8,10,14,20H,7,9H2,(H,21,25)(H,23,24)(H,26,27)/t14-/m0/s1
InChIKeyMENAYYMPBRSAAE-AWEZNQCLSA-N
MW435.41 g/mol
LogP0.03
Rot. Bonds10

About 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid

3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid (PubChem CID 5327339) has the molecular formula C18H17N3O8S and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid
PubChem CID5327339
Molecular FormulaC18H17N3O8S
Molecular Weight435.41 g/mol
Exact Mass435.07
IUPAC Name3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)nc1
InChIInChI=1S/C18H17N3O8S/c22-10-14(7-16(23)24)21-17(25)12-4-5-13(19-8-12)9-20-30(28,29)15-3-1-2-11(6-15)18(26)27/h1-6,8,10,14,20H,7,9H2,(H,21,25)(H,23,24)(H,26,27)/t14-/m0/s1
InChIKeyMENAYYMPBRSAAE-AWEZNQCLSA-N
XLogP0.03
TPSA179.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid (CID 5327339) is 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid is O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)nc1.
What is the InChIKey of 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid?
The InChIKey is MENAYYMPBRSAAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3O8S/c22-10-14(7-16(23)24)21-17(25)12-4-5-13(19-8-12)9-20-30(28,29)15-3-1-2-11(6-15)18(26)27/h1-6,8,10,14,20H,7,9H2,(H,21,25)(H,23,24)(H,26,27)/t14-/m0/s1.
What are the key properties of 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid?
3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid has a molecular weight of 435.41 g/mol, XLogP of 0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 5327339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).