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

C9H15N3O3S — CID 81078153

IUPAC3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCCCc1nsc(NC(COC)C(=O)O)n1
InChIInChI=1S/C9H15N3O3S/c1-3-4-7-11-9(16-12-7)10-6(5-15-2)8(13)14/h6H,3-5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyRCRQQEFLUYNGDM-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.00
Rot. Bonds7

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

3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (PubChem CID 81078153) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
PubChem CID81078153
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCCCc1nsc(NC(COC)C(=O)O)n1
InChIInChI=1S/C9H15N3O3S/c1-3-4-7-11-9(16-12-7)10-6(5-15-2)8(13)14/h6H,3-5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyRCRQQEFLUYNGDM-UHFFFAOYSA-N
XLogP1.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]pentanoic acid
CID 65270819
2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-4-methylpentanoic acid
CID 122062555
(2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 122049343
(2S,3S)-3-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]pentanoic acid
CID 122050568
2-methoxy-3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 106108351
ethyl 2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoate
CID 65276553
(2S)-3-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 79247194
N-ethyl-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 65276938
2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 65277150
2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 113408668
2-amino-N-(3-propyl-1,2,4-thiadiazol-5-yl)acetamide
CID 130736061
N-(2-chloro-1-phenylethyl)-3-propyl-1,2,4-thiadiazol-5-amine
CID 65277700

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (CID 81078153) is 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is CCCc1nsc(NC(COC)C(=O)O)n1.
What is the InChIKey of 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The InChIKey is RCRQQEFLUYNGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-3-4-7-11-9(16-12-7)10-6(5-15-2)8(13)14/h6H,3-5H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid has a molecular weight of 245.30 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 81078153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).