(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate

C16H17N2O4S2- — CID 7068712

IUPAC(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate
SMILESCC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-]
InChIInChI=1S/C16H18N2O4S2/c1-16(2)11(12(19)17-10(7-23)15(21)22)18-13(20)8-5-3-4-6-9(8)14(18)24-16/h3-6,10-11,14,23H,7H2,1-2H3,(H,17,19)(H,21,22)/p-1/t10-,11+,14+/m0/s1
InChIKeyAXPVWECFESKBBZ-MISXGVKJSA-M
MW365.46 g/mol
LogP0.20
Rot. Bonds4

About (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate

(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 7068712) has the molecular formula C16H17N2O4S2- and a molecular weight of 365.46 g/mol. Its IUPAC name is (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID7068712
Molecular FormulaC16H17N2O4S2-
Molecular Weight365.46 g/mol
Exact Mass365.06
IUPAC Name(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate
SMILESCC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-]
InChIInChI=1S/C16H18N2O4S2/c1-16(2)11(12(19)17-10(7-23)15(21)22)18-13(20)8-5-3-4-6-9(8)14(18)24-16/h3-6,10-11,14,23H,7H2,1-2H3,(H,17,19)(H,21,22)/p-1/t10-,11+,14+/m0/s1
InChIKeyAXPVWECFESKBBZ-MISXGVKJSA-M
XLogP0.20
TPSA89.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate with MolForge

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Related Compounds

(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoate
CID 7095361
(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoate
CID 7095351
(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoate
CID 7094854
(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)-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734550
(3R,9bS)-N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40915878
(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853463
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092723
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 7094043
(3S,9bS)-N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 163023250
(2S,3R)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoic acid
CID 7094693
(2S)-2-[[(2S)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 40853528

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate (CID 7068712) is (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate is CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is AXPVWECFESKBBZ-MISXGVKJSA-M. The full InChI is InChI=1S/C16H18N2O4S2/c1-16(2)11(12(19)17-10(7-23)15(21)22)18-13(20)8-5-3-4-6-9(8)14(18)24-16/h3-6,10-11,14,23H,7H2,1-2H3,(H,17,19)(H,21,22)/p-1/t10-,11+,14+/m0/s1.
What are the key properties of (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate?
(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 365.46 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 7068712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).