butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride

C10H18ClN3O2 — CID 90675049

IUPACbutyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
SMILESCCCCOC(=O)C(N)Cc1cnc[nH]1.Cl
InChIInChI=1S/C10H17N3O2.ClH/c1-2-3-4-15-10(14)9(11)5-8-6-12-7-13-8;/h6-7,9H,2-5,11H2,1H3,(H,12,13);1H
InChIKeyOBELFLLONBMTGB-UHFFFAOYSA-N
MW247.73 g/mol
LogP1.04
Rot. Bonds6

About butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride

butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride (PubChem CID 90675049) has the molecular formula C10H18ClN3O2 and a molecular weight of 247.73 g/mol. Its IUPAC name is butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
PubChem CID90675049
Molecular FormulaC10H18ClN3O2
Molecular Weight247.73 g/mol
Exact Mass247.11
IUPAC Namebutyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
SMILESCCCCOC(=O)C(N)Cc1cnc[nH]1.Cl
InChIInChI=1S/C10H17N3O2.ClH/c1-2-3-4-15-10(14)9(11)5-8-6-12-7-13-8;/h6-7,9H,2-5,11H2,1H3,(H,12,13);1H
InChIKeyOBELFLLONBMTGB-UHFFFAOYSA-N
XLogP1.04
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 51.04
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

pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966
2-propan-2-yloxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61278463
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 66224172
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086951
2-[2-(diethylamino)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129095330
2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086942

Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride?
The IUPAC name of butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride (CID 90675049) is butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride.
What is the SMILES notation for butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride?
The canonical SMILES for butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride is CCCCOC(=O)C(N)Cc1cnc[nH]1.Cl.
What is the InChIKey of butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride?
The InChIKey is OBELFLLONBMTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2.ClH/c1-2-3-4-15-10(14)9(11)5-8-6-12-7-13-8;/h6-7,9H,2-5,11H2,1H3,(H,12,13);1H.
What are the key properties of butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride?
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride has a molecular weight of 247.73 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 90675049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).