2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid

C20H25N3O6S — CID 4966657

IUPAC2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C20H25N3O6S/c1-9(15(25)22-13(10(2)24)19(28)29)21-16(26)14-20(3,4)30-18-12-8-6-5-7-11(12)17(27)23(14)18/h5-10,13-14,18,24H,1-4H3,(H,21,26)(H,22,25)(H,28,29)
InChIKeyNPPKEDVXKXKNJM-UHFFFAOYSA-N
MW435.50 g/mol
LogP0.49
Rot. Bonds6

About 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid

2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 4966657) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid
PubChem CID4966657
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C20H25N3O6S/c1-9(15(25)22-13(10(2)24)19(28)29)21-16(26)14-20(3,4)30-18-12-8-6-5-7-11(12)17(27)23(14)18/h5-10,13-14,18,24H,1-4H3,(H,21,26)(H,22,25)(H,28,29)
InChIKeyNPPKEDVXKXKNJM-UHFFFAOYSA-N
XLogP0.49
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(3R,9bS)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41074308
(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
(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
N-[1-[(1-hydroxy-3-methylbutan-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 4964997
(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,3R)-2-[[(2S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 163075405
(2S)-2-[[(2S,3S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 124861372
(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,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
(3R,9bR)-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40962855
(3R,9bS)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853384

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid (CID 4966657) is 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid is CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is NPPKEDVXKXKNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-9(15(25)22-13(10(2)24)19(28)29)21-16(26)14-20(3,4)30-18-12-8-6-5-7-11(12)17(27)23(14)18/h5-10,13-14,18,24H,1-4H3,(H,21,26)(H,22,25)(H,28,29).
What are the key properties of 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid?
2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 435.50 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 4966657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).