2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid

C11H19N3O2S2 — CID 106807413

IUPAC2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid
SMILESCCC(CCCSc1nnc(C)s1)(NC)C(=O)O
InChIInChI=1S/C11H19N3O2S2/c1-4-11(12-3,9(15)16)6-5-7-17-10-14-13-8(2)18-10/h12H,4-7H2,1-3H3,(H,15,16)
InChIKeyVQOWYCREKAPDJW-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.17
Rot. Bonds8

About 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid

2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid (PubChem CID 106807413) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid
PubChem CID106807413
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid
SMILESCCC(CCCSc1nnc(C)s1)(NC)C(=O)O
InChIInChI=1S/C11H19N3O2S2/c1-4-11(12-3,9(15)16)6-5-7-17-10-14-13-8(2)18-10/h12H,4-7H2,1-3H3,(H,15,16)
InChIKeyVQOWYCREKAPDJW-UHFFFAOYSA-N
XLogP2.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid (CID 106807413) is 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid is CCC(CCCSc1nnc(C)s1)(NC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid?
The InChIKey is VQOWYCREKAPDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-4-11(12-3,9(15)16)6-5-7-17-10-14-13-8(2)18-10/h12H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid?
2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid has a molecular weight of 289.43 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 106807413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).