ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate

C14H20N2O3 — CID 154677525

IUPACethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)CC
InChIInChI=1S/C14H20N2O3/c1-3-13(17)16-12(14(18)19-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9,15H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyPYJAPQVIWODHQS-GFCCVEGCSA-N
MW264.32 g/mol
LogP1.27
Rot. Bonds6

About ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate

ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate (PubChem CID 154677525) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
PubChem CID154677525
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)CC
InChIInChI=1S/C14H20N2O3/c1-3-13(17)16-12(14(18)19-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9,15H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyPYJAPQVIWODHQS-GFCCVEGCSA-N
XLogP1.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate
CID 156537891

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate?
The IUPAC name of ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate (CID 154677525) is ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate is CCOC(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)CC.
What is the InChIKey of ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate?
The InChIKey is PYJAPQVIWODHQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-13(17)16-12(14(18)19-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9,15H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate?
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate has a molecular weight of 264.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate is sourced from PubChem (CID 154677525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).