4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid

C19H23N3O5S2 — CID 4966110

IUPAC4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)O
InChIInChI=1S/C19H23N3O5S2/c1-10(15(23)21-13(19(26)27)7-8-28-2)20-16(24)14-9-29-18-12-6-4-3-5-11(12)17(25)22(14)18/h3-6,10,13-14,18H,7-9H2,1-2H3,(H,20,24)(H,21,23)(H,26,27)
InChIKeyQNOVWPNEQJCJMU-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.08
Rot. Bonds8

About 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid

4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid (PubChem CID 4966110) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
PubChem CID4966110
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Name4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)O
InChIInChI=1S/C19H23N3O5S2/c1-10(15(23)21-13(19(26)27)7-8-28-2)20-16(24)14-9-29-18-12-6-4-3-5-11(12)17(25)22(14)18/h3-6,10,13-14,18H,7-9H2,1-2H3,(H,20,24)(H,21,23)(H,26,27)
InChIKeyQNOVWPNEQJCJMU-UHFFFAOYSA-N
XLogP1.08
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
CID 7094326
N-[1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4910517
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4909304
(3R,9bR)-N-[(2S)-1-(furan-2-ylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41091787
(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093032
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
(2S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 7094166
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylbutanoic acid
CID 7096227
4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid
CID 4837578
(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7740201
(3R,9bR)-N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41074138

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid (CID 4966110) is 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid is CSCCC(NC(=O)C(C)NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid?
The InChIKey is QNOVWPNEQJCJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-10(15(23)21-13(19(26)27)7-8-28-2)20-16(24)14-9-29-18-12-6-4-3-5-11(12)17(25)22(14)18/h3-6,10,13-14,18H,7-9H2,1-2H3,(H,20,24)(H,21,23)(H,26,27).
What are the key properties of 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid?
4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid has a molecular weight of 437.54 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid is sourced from PubChem (CID 4966110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).