methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate

C14H20N2O3 — CID 20550642

IUPACmethyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate
SMILESCOC(=O)C(CCN)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)11(7-8-15)13(17)12(16)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15-16H2,1H3
InChIKeyPXAWGNWPEFDXLA-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.26
Rot. Bonds7

About methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate

methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate (PubChem CID 20550642) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate
PubChem CID20550642
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate
SMILESCOC(=O)C(CCN)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)11(7-8-15)13(17)12(16)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15-16H2,1H3
InChIKeyPXAWGNWPEFDXLA-UHFFFAOYSA-N
XLogP0.26
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
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methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
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methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-amino-4-phenylbutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate?
The IUPAC name of methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate (CID 20550642) is methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate is COC(=O)C(CCN)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate?
The InChIKey is PXAWGNWPEFDXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-14(18)11(7-8-15)13(17)12(16)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15-16H2,1H3.
What are the key properties of methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate?
methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate has a molecular weight of 264.32 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 20550642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).