2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid

C9H15N3O2S2 — CID 64709549

IUPAC2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
SMILESCNC(C)(CC(C)Sc1nncs1)C(=O)O
InChIInChI=1S/C9H15N3O2S2/c1-6(16-8-12-11-5-15-8)4-9(2,10-3)7(13)14/h5-6,10H,4H2,1-3H3,(H,13,14)
InChIKeyYPKLVQAZUOFLNN-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.47
Rot. Bonds6

About 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid

2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid (PubChem CID 64709549) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
PubChem CID64709549
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Name2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
SMILESCNC(C)(CC(C)Sc1nncs1)C(=O)O
InChIInChI=1S/C9H15N3O2S2/c1-6(16-8-12-11-5-15-8)4-9(2,10-3)7(13)14/h5-6,10H,4H2,1-3H3,(H,13,14)
InChIKeyYPKLVQAZUOFLNN-UHFFFAOYSA-N
XLogP1.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid (CID 64709549) is 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid is CNC(C)(CC(C)Sc1nncs1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid?
The InChIKey is YPKLVQAZUOFLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-6(16-8-12-11-5-15-8)4-9(2,10-3)7(13)14/h5-6,10H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid?
2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid has a molecular weight of 261.37 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 64709549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).