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

C8H13N3O2S — CID 122049343

IUPAC(2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCCCc1nsc(N[C@@H](C)C(=O)O)n1
InChIInChI=1S/C8H13N3O2S/c1-3-4-6-10-8(14-11-6)9-5(2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)/t5-/m0/s1
InChIKeyJJWMOGWRTMJNEO-YFKPBYRVSA-N
MW215.28 g/mol
LogP1.38
Rot. Bonds5

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

(2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (PubChem CID 122049343) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
PubChem CID122049343
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name(2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCCCc1nsc(N[C@@H](C)C(=O)O)n1
InChIInChI=1S/C8H13N3O2S/c1-3-4-6-10-8(14-11-6)9-5(2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)/t5-/m0/s1
InChIKeyJJWMOGWRTMJNEO-YFKPBYRVSA-N
XLogP1.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (CID 122049343) is (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is CCCc1nsc(N[C@@H](C)C(=O)O)n1.
What is the InChIKey of (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The InChIKey is JJWMOGWRTMJNEO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-3-4-6-10-8(14-11-6)9-5(2)7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
(2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid has a molecular weight of 215.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 122049343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).