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

C14H14N2O4S — CID 7094326

IUPAC(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-7(14(19)20)15-11(17)10-6-21-13-9-5-3-2-4-8(9)12(18)16(10)13/h2-5,7,10,13H,6H2,1H3,(H,15,17)(H,19,20)/t7-,10-,13-/m0/s1
InChIKeyVFXAXQFWZWULTE-TXMMPKFLSA-N
MW306.34 g/mol
LogP0.85
Rot. Bonds3

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

(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid (PubChem CID 7094326) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
PubChem CID7094326
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-7(14(19)20)15-11(17)10-6-21-13-9-5-3-2-4-8(9)12(18)16(10)13/h2-5,7,10,13H,6H2,1H3,(H,15,17)(H,19,20)/t7-,10-,13-/m0/s1
InChIKeyVFXAXQFWZWULTE-TXMMPKFLSA-N
XLogP0.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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,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
(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
4-amino-4-oxo-2-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]butanoic acid
CID 4964354
1-[2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 4910129
(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,9bR)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093033
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid (CID 7094326) is (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid?
The InChIKey is VFXAXQFWZWULTE-TXMMPKFLSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-7(14(19)20)15-11(17)10-6-21-13-9-5-3-2-4-8(9)12(18)16(10)13/h2-5,7,10,13H,6H2,1H3,(H,15,17)(H,19,20)/t7-,10-,13-/m0/s1.
What are the key properties of (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid?
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid has a molecular weight of 306.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 7094326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).