pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate

C11H19N3O2 — CID 61302323

IUPACpentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCOC(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C11H19N3O2/c1-2-3-4-5-16-11(15)10(12)6-9-7-13-8-14-9/h7-8,10H,2-6,12H2,1H3,(H,13,14)
InChIKeyWMDGAFMIVSEHBC-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.01
Rot. Bonds7

About pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate

pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 61302323) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namepentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID61302323
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namepentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCOC(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C11H19N3O2/c1-2-3-4-5-16-11(15)10(12)6-9-7-13-8-14-9/h7-8,10H,2-6,12H2,1H3,(H,13,14)
InChIKeyWMDGAFMIVSEHBC-UHFFFAOYSA-N
XLogP1.01
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.01
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

decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
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
2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086951
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
octyl 2-(1H-imidazol-5-yl)acetate
CID 25133039

Frequently Asked Questions

What is the IUPAC name of pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate (CID 61302323) is pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate is CCCCCOC(=O)C(N)Cc1cnc[nH]1.
What is the InChIKey of pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is WMDGAFMIVSEHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-2-3-4-5-16-11(15)10(12)6-9-7-13-8-14-9/h7-8,10H,2-6,12H2,1H3,(H,13,14).
What are the key properties of pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 225.29 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 61302323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).