2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid

C11H13N3O3S2 — CID 43386019

IUPAC2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCc1csc2nc(CSCC(N)C(=O)O)cc(=O)n12
InChIInChI=1S/C11H13N3O3S2/c1-6-3-19-11-13-7(2-9(15)14(6)11)4-18-5-8(12)10(16)17/h2-3,8H,4-5,12H2,1H3,(H,16,17)
InChIKeyIYWZVJOZCDQCRG-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.71
Rot. Bonds5

About 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid

2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (PubChem CID 43386019) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
PubChem CID43386019
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Name2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCc1csc2nc(CSCC(N)C(=O)O)cc(=O)n12
InChIInChI=1S/C11H13N3O3S2/c1-6-3-19-11-13-7(2-9(15)14(6)11)4-18-5-8(12)10(16)17/h2-3,8H,4-5,12H2,1H3,(H,16,17)
InChIKeyIYWZVJOZCDQCRG-UHFFFAOYSA-N
XLogP0.71
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

L-Cysteine, S-(7-methyl-5-oxo-5H-1,3,4-thiadiazolo(3,2-a)pyrimidin-2-yl)-
CID 156355
2-[2-(Ethylsulfanyl)-6-oxo-3,3-thiazolidine-4-carboxylic acid
CID 135459416
3-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 42928815
2-(((3-Methyl-5-oxo-5h-thiazolo[3,2-a]pyrimidin-7-yl)methyl)thio)propanoic acid
CID 43237432
2-Amino-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385315
2-Amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385562
2-Amino-3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385564
2-Amino-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
CID 43440625
2-[(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43467041
2-Amino-4-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 54933194
2-Amino-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 54933381
2-Amino-4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 60919524

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (CID 43386019) is 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is Cc1csc2nc(CSCC(N)C(=O)O)cc(=O)n12.
What is the InChIKey of 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The InChIKey is IYWZVJOZCDQCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-6-3-19-11-13-7(2-9(15)14(6)11)4-18-5-8(12)10(16)17/h2-3,8H,4-5,12H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid has a molecular weight of 299.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43386019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).