(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid

C15H16N2O5S — CID 7094915

IUPAC(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)O
InChIInChI=1S/C15H16N2O5S/c1-7(18)11(15(21)22)16-12(19)10-6-23-14-9-5-3-2-4-8(9)13(20)17(10)14/h2-5,7,10-11,14,18H,6H2,1H3,(H,16,19)(H,21,22)/t7-,10-,11-,14-/m0/s1
InChIKeyAOTUGAYHWDLDER-JJWQEOOBSA-N
MW336.37 g/mol
LogP0.21
Rot. Bonds4

About (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 7094915) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID7094915
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)O
InChIInChI=1S/C15H16N2O5S/c1-7(18)11(15(21)22)16-12(19)10-6-23-14-9-5-3-2-4-8(9)13(20)17(10)14/h2-5,7,10-11,14,18H,6H2,1H3,(H,16,19)(H,21,22)/t7-,10-,11-,14-/m0/s1
InChIKeyAOTUGAYHWDLDER-JJWQEOOBSA-N
XLogP0.21
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid (CID 7094915) is (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid is C[C@H](O)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is AOTUGAYHWDLDER-JJWQEOOBSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-7(18)11(15(21)22)16-12(19)10-6-23-14-9-5-3-2-4-8(9)13(20)17(10)14/h2-5,7,10-11,14,18H,6H2,1H3,(H,16,19)(H,21,22)/t7-,10-,11-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid?
(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 336.37 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 7094915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).