(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid

C9H10N4O2S2 — CID 122049448

IUPAC(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid
SMILESCSc1nc2ncnc(N[C@@H](C)C(=O)O)c2s1
InChIInChI=1S/C9H10N4O2S2/c1-4(8(14)15)12-6-5-7(11-3-10-6)13-9(16-2)17-5/h3-4H,1-2H3,(H,14,15)(H,10,11,12)/t4-/m0/s1
InChIKeyYNVRTXHKLMQUPU-BYPYZUCNSA-N
MW270.34 g/mol
LogP1.69
Rot. Bonds4

About (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid

(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid (PubChem CID 122049448) has the molecular formula C9H10N4O2S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid
PubChem CID122049448
Molecular FormulaC9H10N4O2S2
Molecular Weight270.34 g/mol
Exact Mass270.02
IUPAC Name(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid
SMILESCSc1nc2ncnc(N[C@@H](C)C(=O)O)c2s1
InChIInChI=1S/C9H10N4O2S2/c1-4(8(14)15)12-6-5-7(11-3-10-6)13-9(16-2)17-5/h3-4H,1-2H3,(H,14,15)(H,10,11,12)/t4-/m0/s1
InChIKeyYNVRTXHKLMQUPU-BYPYZUCNSA-N
XLogP1.69
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid with MolForge

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Related Compounds

2-methylsulfanyl-N-(4-methylsulfonylbutan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133386861
N-(2-methylpropyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 156900793
2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide
CID 133326859
methyl 3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoate
CID 133425064
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133312029
2-methylsulfanyl-N-(2-methylsulfanylethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133391775
N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]cyclopropanecarboxamide
CID 133305779
2-methylsulfanyl-N-[1-(4-pyrazol-1-ylphenyl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133327049
N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133474775
4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol
CID 133428928
(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid
CID 120964282
7-ethyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 139355810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid (CID 122049448) is (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid is CSc1nc2ncnc(N[C@@H](C)C(=O)O)c2s1.
What is the InChIKey of (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid?
The InChIKey is YNVRTXHKLMQUPU-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H10N4O2S2/c1-4(8(14)15)12-6-5-7(11-3-10-6)13-9(16-2)17-5/h3-4H,1-2H3,(H,14,15)(H,10,11,12)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid?
(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid has a molecular weight of 270.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid is sourced from PubChem (CID 122049448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).