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

C14H21ClN2O3 — CID 20550641

IUPACmethyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride
SMILESCOC(=O)C(CCN)C(=O)C(N)Cc1ccccc1.Cl
InChIInChI=1S/C14H20N2O3.ClH/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;1H
InChIKeyOQRMAEYODSUADW-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.69
Rot. Bonds7

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

methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride (PubChem CID 20550641) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride
PubChem CID20550641
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Namemethyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride
SMILESCOC(=O)C(CCN)C(=O)C(N)Cc1ccccc1.Cl
InChIInChI=1S/C14H20N2O3.ClH/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;1H
InChIKeyOQRMAEYODSUADW-UHFFFAOYSA-N
XLogP0.69
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.69
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride?
The IUPAC name of methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride (CID 20550641) is methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride.
What is the SMILES notation for methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride?
The canonical SMILES for methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride is COC(=O)C(CCN)C(=O)C(N)Cc1ccccc1.Cl.
What is the InChIKey of methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride?
The InChIKey is OQRMAEYODSUADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/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;1H.
What are the key properties of methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride?
methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 0.69, 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;hydrochloride is sourced from PubChem (CID 20550641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).