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

C14H17N3O3 — CID 61303057

IUPAC2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OCCOc1ccccc1
InChIInChI=1S/C14H17N3O3/c15-13(8-11-9-16-10-17-11)14(18)20-7-6-19-12-4-2-1-3-5-12/h1-5,9-10,13H,6-8,15H2,(H,16,17)/t13-/m0/s1
InChIKeyGUEJYYJOCRZBAA-ZDUSSCGKSA-N
MW275.31 g/mol
LogP0.90
Rot. Bonds7

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

2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 61303057) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID61303057
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OCCOc1ccccc1
InChIInChI=1S/C14H17N3O3/c15-13(8-11-9-16-10-17-11)14(18)20-7-6-19-12-4-2-1-3-5-12/h1-5,9-10,13H,6-8,15H2,(H,16,17)/t13-/m0/s1
InChIKeyGUEJYYJOCRZBAA-ZDUSSCGKSA-N
XLogP0.90
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.90
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

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
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
2-cyclopropylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 106202649
3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 66224172
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
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
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (CID 61303057) is 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is N[C@@H](Cc1cnc[nH]1)C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is GUEJYYJOCRZBAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-13(8-11-9-16-10-17-11)14(18)20-7-6-19-12-4-2-1-3-5-12/h1-5,9-10,13H,6-8,15H2,(H,16,17)/t13-/m0/s1.
What are the key properties of 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 275.31 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 61303057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).