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

C11H13N3O3S2 — CID 61142350

IUPAC(2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCc1csc2nc(CSC[C@H](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)/t8-/m0/s1
InChIKeyIYWZVJOZCDQCRG-QMMMGPOBSA-N
MW299.38 g/mol
LogP0.71
Rot. Bonds5

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

(2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (PubChem CID 61142350) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
PubChem CID61142350
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Name(2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
SMILESCc1csc2nc(CSC[C@H](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)/t8-/m0/s1
InChIKeyIYWZVJOZCDQCRG-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid (CID 61142350) is (2R)-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 (2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is Cc1csc2nc(CSC[C@H](N)C(=O)O)cc(=O)n12.
What is the InChIKey of (2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
The InChIKey is IYWZVJOZCDQCRG-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid?
(2R)-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 (2R)-2-amino-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61142350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).