butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride

C11H21Cl2N3O2 — CID 68602935

IUPACbutyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
SMILESCCCCOC(=O)[C@H](Cc1cnc[nH]1)NC.Cl.Cl
InChIInChI=1S/C11H19N3O2.2ClH/c1-3-4-5-16-11(15)10(12-2)6-9-7-13-8-14-9;;/h7-8,10,12H,3-6H2,1-2H3,(H,13,14);2*1H/t10-;;/m0../s1
InChIKeyXHWLEZZHAHLXSB-XRIOVQLTSA-N
MW298.21 g/mol
LogP1.73
Rot. Bonds7

About butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride

butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride (PubChem CID 68602935) has the molecular formula C11H21Cl2N3O2 and a molecular weight of 298.21 g/mol. Its IUPAC name is butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride.

Molecular Properties

Compound Namebutyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
PubChem CID68602935
Molecular FormulaC11H21Cl2N3O2
Molecular Weight298.21 g/mol
Exact Mass297.10
IUPAC Namebutyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
SMILESCCCCOC(=O)[C@H](Cc1cnc[nH]1)NC.Cl.Cl
InChIInChI=1S/C11H19N3O2.2ClH/c1-3-4-5-16-11(15)10(12-2)6-9-7-13-8-14-9;;/h7-8,10,12H,3-6H2,1-2H3,(H,13,14);2*1H/t10-;;/m0../s1
InChIKeyXHWLEZZHAHLXSB-XRIOVQLTSA-N
XLogP1.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602495
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68603514
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The IUPAC name of butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride (CID 68602935) is butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride.
What is the SMILES notation for butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The canonical SMILES for butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride is CCCCOC(=O)[C@H](Cc1cnc[nH]1)NC.Cl.Cl.
What is the InChIKey of butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The InChIKey is XHWLEZZHAHLXSB-XRIOVQLTSA-N. The full InChI is InChI=1S/C11H19N3O2.2ClH/c1-3-4-5-16-11(15)10(12-2)6-9-7-13-8-14-9;;/h7-8,10,12H,3-6H2,1-2H3,(H,13,14);2*1H/t10-;;/m0../s1.
What are the key properties of butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride has a molecular weight of 298.21 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride is sourced from PubChem (CID 68602935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).