(3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid

C19H20N4O9S2 — CID 5327344

IUPAC(3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1
InChIInChI=1S/C19H20N4O9S2/c1-12(25)23-34(31,32)17-4-2-3-16(8-17)33(29,30)21-10-14-6-5-13(9-20-14)19(28)22-15(11-24)7-18(26)27/h2-6,8-9,11,15,21H,7,10H2,1H3,(H,22,28)(H,23,25)(H,26,27)/t15-/m0/s1
InChIKeyWJYVXARRCUTRBW-HNNXBMFYSA-N
MW512.52 g/mol
LogP-0.84
Rot. Bonds11

About (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 5327344) has the molecular formula C19H20N4O9S2 and a molecular weight of 512.52 g/mol. Its IUPAC name is (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
PubChem CID5327344
Molecular FormulaC19H20N4O9S2
Molecular Weight512.52 g/mol
Exact Mass512.07
IUPAC Name(3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1
InChIInChI=1S/C19H20N4O9S2/c1-12(25)23-34(31,32)17-4-2-3-16(8-17)33(29,30)21-10-14-6-5-13(9-20-14)19(28)22-15(11-24)7-18(26)27/h2-6,8-9,11,15,21H,7,10H2,1H3,(H,22,28)(H,23,25)(H,26,27)/t15-/m0/s1
InChIKeyWJYVXARRCUTRBW-HNNXBMFYSA-N
XLogP-0.84
TPSA205.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid (CID 5327344) is (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid is CC(=O)NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1.
What is the InChIKey of (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is WJYVXARRCUTRBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4O9S2/c1-12(25)23-34(31,32)17-4-2-3-16(8-17)33(29,30)21-10-14-6-5-13(9-20-14)19(28)22-15(11-24)7-18(26)27/h2-6,8-9,11,15,21H,7,10H2,1H3,(H,22,28)(H,23,25)(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 512.52 g/mol, XLogP of -0.84, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[[[3-(acetylsulfamoyl)phenyl]sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 5327344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).