methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate

C13H21N3O2S — CID 114000941

IUPACmethyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate
SMILESCOC(=O)C(C)(CCCSc1ncc[nH]1)NC1CC1
InChIInChI=1S/C13H21N3O2S/c1-13(11(17)18-2,16-10-4-5-10)6-3-9-19-12-14-7-8-15-12/h7-8,10,16H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyZANCXOWXVOVVBA-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.97
Rot. Bonds8

About methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate

methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate (PubChem CID 114000941) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate
PubChem CID114000941
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate
SMILESCOC(=O)C(C)(CCCSc1ncc[nH]1)NC1CC1
InChIInChI=1S/C13H21N3O2S/c1-13(11(17)18-2,16-10-4-5-10)6-3-9-19-12-14-7-8-15-12/h7-8,10,16H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyZANCXOWXVOVVBA-UHFFFAOYSA-N
XLogP1.97
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.97
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 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate
CID 107781786
2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
CID 114000910
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855
methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
CID 103351434
ethyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
CID 63381711
ethyl 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoate
CID 106924832
2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanamide
CID 63696970
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 62884392
4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 107784596
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641
ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate
CID 62255095

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate (CID 114000941) is methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate is COC(=O)C(C)(CCCSc1ncc[nH]1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate?
The InChIKey is ZANCXOWXVOVVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(11(17)18-2,16-10-4-5-10)6-3-9-19-12-14-7-8-15-12/h7-8,10,16H,3-6,9H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate?
methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate has a molecular weight of 283.40 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate is sourced from PubChem (CID 114000941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).