ethyl 2,3-diamino-2-phenylpropanoate

C11H16N2O2 — CID 174452427

IUPACethyl 2,3-diamino-2-phenylpropanoate
SMILESCCOC(=O)C(N)(CN)c1ccccc1
InChIInChI=1S/C11H16N2O2/c1-2-15-10(14)11(13,8-12)9-6-4-3-5-7-9/h3-7H,2,8,12-13H2,1H3
InChIKeyVJPHNRTUFJGUAU-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.36
Rot. Bonds4

About ethyl 2,3-diamino-2-phenylpropanoate

ethyl 2,3-diamino-2-phenylpropanoate (PubChem CID 174452427) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2,3-diamino-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2,3-diamino-2-phenylpropanoate
PubChem CID174452427
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 2,3-diamino-2-phenylpropanoate
SMILESCCOC(=O)C(N)(CN)c1ccccc1
InChIInChI=1S/C11H16N2O2/c1-2-15-10(14)11(13,8-12)9-6-4-3-5-7-9/h3-7H,2,8,12-13H2,1H3
InChIKeyVJPHNRTUFJGUAU-UHFFFAOYSA-N
XLogP0.36
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-amino-4-cyclobutyloxy-2-phenylbutanoate
CID 116694362
ethyl 2-amino-3-(2,2-difluoroethoxy)-2-phenylpropanoate
CID 82007437
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2-hydroxy-2-(2-hydroxyethoxy)-2-phenylacetate
CID 68744175
ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-diamino-2-phenylpropanoate?
The IUPAC name of ethyl 2,3-diamino-2-phenylpropanoate (CID 174452427) is ethyl 2,3-diamino-2-phenylpropanoate.
What is the SMILES notation for ethyl 2,3-diamino-2-phenylpropanoate?
The canonical SMILES for ethyl 2,3-diamino-2-phenylpropanoate is CCOC(=O)C(N)(CN)c1ccccc1.
What is the InChIKey of ethyl 2,3-diamino-2-phenylpropanoate?
The InChIKey is VJPHNRTUFJGUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-15-10(14)11(13,8-12)9-6-4-3-5-7-9/h3-7H,2,8,12-13H2,1H3.
What are the key properties of ethyl 2,3-diamino-2-phenylpropanoate?
ethyl 2,3-diamino-2-phenylpropanoate has a molecular weight of 208.26 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-diamino-2-phenylpropanoate is sourced from PubChem (CID 174452427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).