2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid

C11H17N3O2S2 — CID 63916722

IUPAC2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
SMILESCCCNC(CSc1nncs1)(C(=O)O)C1CC1
InChIInChI=1S/C11H17N3O2S2/c1-2-5-12-11(9(15)16,8-3-4-8)6-17-10-14-13-7-18-10/h7-8,12H,2-6H2,1H3,(H,15,16)
InChIKeyHSKDSWVBLIBNEU-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.86
Rot. Bonds8

About 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid

2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid (PubChem CID 63916722) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
PubChem CID63916722
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
SMILESCCCNC(CSc1nncs1)(C(=O)O)C1CC1
InChIInChI=1S/C11H17N3O2S2/c1-2-5-12-11(9(15)16,8-3-4-8)6-17-10-14-13-7-18-10/h7-8,12H,2-6H2,1H3,(H,15,16)
InChIKeyHSKDSWVBLIBNEU-UHFFFAOYSA-N
XLogP1.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid
CID 63916296
2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid
CID 107771845
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
CID 114791848
2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide
CID 63916084
2-cyclopropyl-3-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)propanamide
CID 107782042
2-cyclopropyl-2-(propylamino)-3-pyrrolidin-1-ylpropanoic acid
CID 63907207
2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanamide
CID 63921435
ethyl 2-cyclopropyl-2-(propylamino)-3-thiophen-2-ylsulfanylpropanoate
CID 63915902
2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanamide
CID 63921417
N-propyl-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 79576785
N-(cyclohexylmethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 62577881
3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid
CID 63918915

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid (CID 63916722) is 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid is CCCNC(CSc1nncs1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
The InChIKey is HSKDSWVBLIBNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-2-5-12-11(9(15)16,8-3-4-8)6-17-10-14-13-7-18-10/h7-8,12H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid has a molecular weight of 287.41 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 63916722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).