4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid

C12H17ClN2O2S — CID 64703368

IUPAC4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CC(C)Sc1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C12H17ClN2O2S/c1-8(6-12(2,14-3)11(16)17)18-10-5-4-9(13)7-15-10/h4-5,7-8,14H,6H2,1-3H3,(H,16,17)
InChIKeyFZDQOOVICSQYDN-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.67
Rot. Bonds6

About 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid

4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid (PubChem CID 64703368) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid
PubChem CID64703368
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CC(C)Sc1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C12H17ClN2O2S/c1-8(6-12(2,14-3)11(16)17)18-10-5-4-9(13)7-15-10/h4-5,7-8,14H,6H2,1-3H3,(H,16,17)
InChIKeyFZDQOOVICSQYDN-UHFFFAOYSA-N
XLogP2.67
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid (CID 64703368) is 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid is CNC(C)(CC(C)Sc1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid?
The InChIKey is FZDQOOVICSQYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-8(6-12(2,14-3)11(16)17)18-10-5-4-9(13)7-15-10/h4-5,7-8,14H,6H2,1-3H3,(H,16,17).
What are the key properties of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid?
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid has a molecular weight of 288.80 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 64703368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).