3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

C10H17N3O2S — CID 81065823

IUPAC3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCC(CNc1nc(C(C)C)ns1)CC(=O)O
InChIInChI=1S/C10H17N3O2S/c1-6(2)9-12-10(16-13-9)11-5-7(3)4-8(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyUSAOGTMISBACQP-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.18
Rot. Bonds6

About 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (PubChem CID 81065823) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
PubChem CID81065823
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCC(CNc1nc(C(C)C)ns1)CC(=O)O
InChIInChI=1S/C10H17N3O2S/c1-6(2)9-12-10(16-13-9)11-5-7(3)4-8(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyUSAOGTMISBACQP-UHFFFAOYSA-N
XLogP2.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (CID 81065823) is 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is CC(CNc1nc(C(C)C)ns1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The InChIKey is USAOGTMISBACQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-6(2)9-12-10(16-13-9)11-5-7(3)4-8(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid has a molecular weight of 243.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 81065823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).