4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid

C13H20N2O5S — CID 103153220

IUPAC4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C1CSC2(C)CCC(=O)N12)CC(=O)O
InChIInChI=1S/C13H20N2O5S/c1-13-4-3-10(16)15(13)9(7-21-13)12(19)14-6-8(20-2)5-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyNUFBLBOJVXUDKI-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.05
Rot. Bonds6

About 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid

4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid (PubChem CID 103153220) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid
PubChem CID103153220
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C1CSC2(C)CCC(=O)N12)CC(=O)O
InChIInChI=1S/C13H20N2O5S/c1-13-4-3-10(16)15(13)9(7-21-13)12(19)14-6-8(20-2)5-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyNUFBLBOJVXUDKI-UHFFFAOYSA-N
XLogP0.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103730658
N-(cyclobutylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71896465
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
N-[(3-hydroxycyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 66005554
1-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544920
N-(2-ethylhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 112759486
N-[2-(2-hydroxyethyl)pentyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103773029
N-(3-hydroxy-4-methoxybutyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103876724
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 115362376

Frequently Asked Questions

What is the IUPAC name of 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid (CID 103153220) is 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)C1CSC2(C)CCC(=O)N12)CC(=O)O.
What is the InChIKey of 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid?
The InChIKey is NUFBLBOJVXUDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13-4-3-10(16)15(13)9(7-21-13)12(19)14-6-8(20-2)5-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid?
4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).