2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid

C11H15ClN2O2S — CID 64704573

IUPAC2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Sc1ncccc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-7(6-11(2,13)10(15)16)17-9-8(12)4-3-5-14-9/h3-5,7H,6,13H2,1-2H3,(H,15,16)
InChIKeyXYYLAOYEGRBQQE-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.41
Rot. Bonds5

About 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid

2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid (PubChem CID 64704573) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
PubChem CID64704573
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Sc1ncccc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-7(6-11(2,13)10(15)16)17-9-8(12)4-3-5-14-9/h3-5,7H,6,13H2,1-2H3,(H,15,16)
InChIKeyXYYLAOYEGRBQQE-UHFFFAOYSA-N
XLogP2.41
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid?
The IUPAC name of 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid (CID 64704573) is 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid?
The canonical SMILES for 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid is CC(CC(C)(N)C(=O)O)Sc1ncccc1Cl.
What is the InChIKey of 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid?
The InChIKey is XYYLAOYEGRBQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-7(6-11(2,13)10(15)16)17-9-8(12)4-3-5-14-9/h3-5,7H,6,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid?
2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid has a molecular weight of 274.77 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid is sourced from PubChem (CID 64704573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).