(2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

C12H14N4O2S — CID 164638872

IUPAC(2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESC[C@@H](CN(C)c1nnc(-c2ccccn2)s1)C(=O)O
InChIInChI=1S/C12H14N4O2S/c1-8(11(17)18)7-16(2)12-15-14-10(19-12)9-5-3-4-6-13-9/h3-6,8H,7H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyJHYSKDJBTZLCKZ-QMMMGPOBSA-N
MW278.34 g/mol
LogP1.76
Rot. Bonds5

About (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

(2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 164638872) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID164638872
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name(2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESC[C@@H](CN(C)c1nnc(-c2ccccn2)s1)C(=O)O
InChIInChI=1S/C12H14N4O2S/c1-8(11(17)18)7-16(2)12-15-14-10(19-12)9-5-3-4-6-13-9/h3-6,8H,7H2,1-2H3,(H,17,18)/t8-/m0/s1
InChIKeyJHYSKDJBTZLCKZ-QMMMGPOBSA-N
XLogP1.76
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 164638872) is (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is C[C@@H](CN(C)c1nnc(-c2ccccn2)s1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is JHYSKDJBTZLCKZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8(11(17)18)7-16(2)12-15-14-10(19-12)9-5-3-4-6-13-9/h3-6,8H,7H2,1-2H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
(2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 278.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[methyl-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 164638872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).