4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid

C14H19ClN2O2S — CID 64704367

IUPAC4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid
SMILESCC(CC(C)(NC1CC1)C(=O)O)Sc1ccc(Cl)cn1
InChIInChI=1S/C14H19ClN2O2S/c1-9(20-12-6-3-10(15)8-16-12)7-14(2,13(18)19)17-11-4-5-11/h3,6,8-9,11,17H,4-5,7H2,1-2H3,(H,18,19)
InChIKeyXXLMUSLAOPNZOD-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.20
Rot. Bonds7

About 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid

4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid (PubChem CID 64704367) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid
PubChem CID64704367
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid
SMILESCC(CC(C)(NC1CC1)C(=O)O)Sc1ccc(Cl)cn1
InChIInChI=1S/C14H19ClN2O2S/c1-9(20-12-6-3-10(15)8-16-12)7-14(2,13(18)19)17-11-4-5-11/h3,6,8-9,11,17H,4-5,7H2,1-2H3,(H,18,19)
InChIKeyXXLMUSLAOPNZOD-UHFFFAOYSA-N
XLogP3.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.20
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-(cyclopropylamino)-2-methylpentanoic acid?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid (CID 64704367) is 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid is CC(CC(C)(NC1CC1)C(=O)O)Sc1ccc(Cl)cn1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid?
The InChIKey is XXLMUSLAOPNZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-9(20-12-6-3-10(15)8-16-12)7-14(2,13(18)19)17-11-4-5-11/h3,6,8-9,11,17H,4-5,7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid?
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid has a molecular weight of 314.84 g/mol, XLogP of 3.20, 7 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-(cyclopropylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64704367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).