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

C15H15N2O5S- — CID 7094914

IUPAC(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate
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)/p-1/t7-,10-,11-,14-/m0/s1
InChIKeyAOTUGAYHWDLDER-JJWQEOOBSA-M
MW335.36 g/mol
LogP-1.13
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-hydroxybutanoate

(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate (PubChem CID 7094914) has the molecular formula C15H15N2O5S- and a molecular weight of 335.36 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-hydroxybutanoate.

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-hydroxybutanoate
PubChem CID7094914
Molecular FormulaC15H15N2O5S-
Molecular Weight335.36 g/mol
Exact Mass335.07
IUPAC Name(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate
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)/p-1/t7-,10-,11-,14-/m0/s1
InChIKeyAOTUGAYHWDLDER-JJWQEOOBSA-M
XLogP-1.13
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,3S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate
CID 7094916
(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
(2S,3R)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoate
CID 7095063
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
(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
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
CID 7094326
(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7740201
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
(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
(2R,3R)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate
CID 7094861
(3R,9bR)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093033

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-hydroxybutanoate?
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-hydroxybutanoate (CID 7094914) is (2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate.
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-hydroxybutanoate?
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-hydroxybutanoate 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-hydroxybutanoate?
The InChIKey is AOTUGAYHWDLDER-JJWQEOOBSA-M. 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)/p-1/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-hydroxybutanoate?
(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate has a molecular weight of 335.36 g/mol, XLogP of -1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-hydroxybutanoate is sourced from PubChem (CID 7094914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).