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

C14H23N3O2S — CID 62403954

IUPAC2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid
SMILESCc1cc(SCCCC(C)(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C14H23N3O2S/c1-10-9-12(17(3)16-10)20-8-4-7-14(2,13(18)19)15-11-5-6-11/h9,11,15H,4-8H2,1-3H3,(H,18,19)
InChIKeyAKQMICQYXWFRFT-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.20
Rot. Bonds8

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

2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid (PubChem CID 62403954) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid
PubChem CID62403954
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid
SMILESCc1cc(SCCCC(C)(NC2CC2)C(=O)O)n(C)n1
InChIInChI=1S/C14H23N3O2S/c1-10-9-12(17(3)16-10)20-8-4-7-14(2,13(18)19)15-11-5-6-11/h9,11,15H,4-8H2,1-3H3,(H,18,19)
InChIKeyAKQMICQYXWFRFT-UHFFFAOYSA-N
XLogP2.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.20
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

Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate
CID 55070496
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate
CID 55070497
2-(Cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanamide
CID 55070498
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
Methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 55071111
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid
CID 55071112
Methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate
CID 55071159
Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate
CID 55071160
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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid (CID 62403954) is 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid is Cc1cc(SCCCC(C)(NC2CC2)C(=O)O)n(C)n1.
What is the InChIKey of 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid?
The InChIKey is AKQMICQYXWFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10-9-12(17(3)16-10)20-8-4-7-14(2,13(18)19)15-11-5-6-11/h9,11,15H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid?
2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 62403954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).