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

C11H14N4O3S2 — CID 106443430

IUPAC(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1cc(=O)n2ncsc2n1)[C@@H](N)C(=O)O
InChIInChI=1S/C11H14N4O3S2/c1-11(2,8(12)9(17)18)20-4-6-3-7(16)15-10(14-6)19-5-13-15/h3,5,8H,4,12H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyMIJZBRPOIPCNIJ-QMMMGPOBSA-N
MW314.39 g/mol
LogP0.57
Rot. Bonds5

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

(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (PubChem CID 106443430) has the molecular formula C11H14N4O3S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
PubChem CID106443430
Molecular FormulaC11H14N4O3S2
Molecular Weight314.39 g/mol
Exact Mass314.05
IUPAC Name(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
SMILESCC(C)(SCc1cc(=O)n2ncsc2n1)[C@@H](N)C(=O)O
InChIInChI=1S/C11H14N4O3S2/c1-11(2,8(12)9(17)18)20-4-6-3-7(16)15-10(14-6)19-5-13-15/h3,5,8H,4,12H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyMIJZBRPOIPCNIJ-QMMMGPOBSA-N
XLogP0.57
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid (CID 106443430) is (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is CC(C)(SCc1cc(=O)n2ncsc2n1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
The InChIKey is MIJZBRPOIPCNIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N4O3S2/c1-11(2,8(12)9(17)18)20-4-6-3-7(16)15-10(14-6)19-5-13-15/h3,5,8H,4,12H2,1-2H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid?
(2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid has a molecular weight of 314.39 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 106443430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).