methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate

C13H15N3O2 — CID 20872879

IUPACmethyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate
SMILESCOC(=O)C(N)Cc1cn(-c2ccccc2)cn1
InChIInChI=1S/C13H15N3O2/c1-18-13(17)12(14)7-10-8-16(9-15-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7,14H2,1H3
InChIKeyYRLPFZODZKWGBT-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.92
Rot. Bonds4

About methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate

methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate (PubChem CID 20872879) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate
PubChem CID20872879
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate
SMILESCOC(=O)C(N)Cc1cn(-c2ccccc2)cn1
InChIInChI=1S/C13H15N3O2/c1-18-13(17)12(14)7-10-8-16(9-15-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7,14H2,1H3
InChIKeyYRLPFZODZKWGBT-UHFFFAOYSA-N
XLogP0.92
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 160550558
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
CID 101161769
methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate
CID 124706134
2-amino-2-(1-phenylimidazol-4-yl)acetic acid
CID 83887444
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
CID 102149725
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl (2S)-2-amino-3-(4-methyl-2-pyridinyl)propanoate
CID 155904663

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate (CID 20872879) is methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate is COC(=O)C(N)Cc1cn(-c2ccccc2)cn1.
What is the InChIKey of methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate?
The InChIKey is YRLPFZODZKWGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-13(17)12(14)7-10-8-16(9-15-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7,14H2,1H3.
What are the key properties of methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate?
methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate has a molecular weight of 245.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate is sourced from PubChem (CID 20872879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).