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

C18H19N3O8S2 — CID 5327340

IUPAC(3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1
InChIInChI=1S/C18H19N3O8S2/c1-30(26,27)15-3-2-4-16(8-15)31(28,29)20-10-13-6-5-12(9-19-13)18(25)21-14(11-22)7-17(23)24/h2-6,8-9,11,14,20H,7,10H2,1H3,(H,21,25)(H,23,24)/t14-/m0/s1
InChIKeyIVOJLNSQLGMYAO-AWEZNQCLSA-N
MW469.50 g/mol
LogP-0.26
Rot. Bonds10

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

(3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 5327340) has the molecular formula C18H19N3O8S2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
PubChem CID5327340
Molecular FormulaC18H19N3O8S2
Molecular Weight469.50 g/mol
Exact Mass469.06
IUPAC Name(3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1
InChIInChI=1S/C18H19N3O8S2/c1-30(26,27)15-3-2-4-16(8-15)31(28,29)20-10-13-6-5-12(9-19-13)18(25)21-14(11-22)7-17(23)24/h2-6,8-9,11,14,20H,7,10H2,1H3,(H,21,25)(H,23,24)/t14-/m0/s1
InChIKeyIVOJLNSQLGMYAO-AWEZNQCLSA-N
XLogP-0.26
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic 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 (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid (CID 5327340) is (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid is CS(=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-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is IVOJLNSQLGMYAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O8S2/c1-30(26,27)15-3-2-4-16(8-15)31(28,29)20-10-13-6-5-12(9-19-13)18(25)21-14(11-22)7-17(23)24/h2-6,8-9,11,14,20H,7,10H2,1H3,(H,21,25)(H,23,24)/t14-/m0/s1.
What are the key properties of (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 469.50 g/mol, XLogP of -0.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[[(3-methylsulfonylphenyl)sulfonylamino]methyl]pyridine-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 5327340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).