2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid

C15H25N3O2S — CID 62402724

IUPAC2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid
SMILESCc1cc(SCCCCC(C)(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C15H25N3O2S/c1-11-10-13(18(3)17-11)21-9-5-4-8-15(2,14(19)20)16-12-6-7-12/h10,12,16H,4-9H2,1-3H3,(H,19,20)
InChIKeyROECKMUWCNLNGW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.59
Rot. Bonds9

About 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid

2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid (PubChem CID 62402724) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid
PubChem CID62402724
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid
SMILESCc1cc(SCCCCC(C)(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C15H25N3O2S/c1-11-10-13(18(3)17-11)21-9-5-4-8-15(2,14(19)20)16-12-6-7-12/h10,12,16H,4-9H2,1-3H3,(H,19,20)
InChIKeyROECKMUWCNLNGW-UHFFFAOYSA-N
XLogP2.59
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.59
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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Related Compounds

Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate
CID 55070497
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid
CID 55070541
4-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoic acid
CID 55071110
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid
CID 55071112
5-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 55071207
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)butanoate
CID 55145329
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate
CID 55145522
2-(Cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoic acid
CID 55145523
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 55145524
2-(Cyclopropylamino)-6-(3,5-dimethylpyrazol-1-yl)-2-methylhexanoic acid
CID 61924560
Methyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate
CID 62402358
Ethyl 2-(cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoate
CID 62402359

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid?
The IUPAC name of 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid (CID 62402724) is 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid is Cc1cc(SCCCCC(C)(NC2CC2)C(=O)O)n(C)n1.
What is the InChIKey of 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid?
The InChIKey is ROECKMUWCNLNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11-10-13(18(3)17-11)21-9-5-4-8-15(2,14(19)20)16-12-6-7-12/h10,12,16H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid?
2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid has a molecular weight of 311.45 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylhexanoic acid is sourced from PubChem (CID 62402724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).