(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid

C10H12N4O3S — CID 83194491

IUPAC(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1cc(=O)n2nc(CN[C@@H](C)C(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S/c1-5-3-8(15)14-10(12-5)18-7(13-14)4-11-6(2)9(16)17/h3,6,11H,4H2,1-2H3,(H,16,17)/t6-/m0/s1
InChIKeyWCHPBCPTEXZLIE-LURJTMIESA-N
MW268.30 g/mol
LogP0.02
Rot. Bonds4

About (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid

(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid (PubChem CID 83194491) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
PubChem CID83194491
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
SMILESCc1cc(=O)n2nc(CN[C@@H](C)C(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S/c1-5-3-8(15)14-10(12-5)18-7(13-14)4-11-6(2)9(16)17/h3,6,11H,4H2,1-2H3,(H,16,17)/t6-/m0/s1
InChIKeyWCHPBCPTEXZLIE-LURJTMIESA-N
XLogP0.02
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid (CID 83194491) is (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid is Cc1cc(=O)n2nc(CN[C@@H](C)C(=O)O)sc2n1.
What is the InChIKey of (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
The InChIKey is WCHPBCPTEXZLIE-LURJTMIESA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-5-3-8(15)14-10(12-5)18-7(13-14)4-11-6(2)9(16)17/h3,6,11H,4H2,1-2H3,(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid?
(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid has a molecular weight of 268.30 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 83194491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).