2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid

C14H23N3O2S — CID 106807455

IUPAC2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
SMILESCCC(CCCSc1cnn(C)c1)(NC1CC1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-3-14(13(18)19,16-11-5-6-11)7-4-8-20-12-9-15-17(2)10-12/h9-11,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyGDYLGLLARBZYMW-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.28
Rot. Bonds9

About 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid

2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid (PubChem CID 106807455) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
PubChem CID106807455
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
SMILESCCC(CCCSc1cnn(C)c1)(NC1CC1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-3-14(13(18)19,16-11-5-6-11)7-4-8-20-12-9-15-17(2)10-12/h9-11,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyGDYLGLLARBZYMW-UHFFFAOYSA-N
XLogP2.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid (CID 106807455) is 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid is CCC(CCCSc1cnn(C)c1)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid?
The InChIKey is GDYLGLLARBZYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-14(13(18)19,16-11-5-6-11)7-4-8-20-12-9-15-17(2)10-12/h9-11,16H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid?
2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid is sourced from PubChem (CID 106807455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).