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Ethyl 2-(cyclopropylamino)-4-(4-methoxyphenyl)-2-methylbutanoate

PubChem CID
60955243
Structure
Ethyl 2-(cyclopropylamino)-4-(4-methoxyphenyl)-2-methylbutanoate_small.png
Ethyl 2-(cyclopropylamino)-4-(4-methoxyphenyl)-2-methylbutanoate_3D_Structure.png
Molecular Formula
Molecular Weight
291.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-10-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 2-(cyclopropylamino)-4-(4-methoxyphenyl)-2-methylbutanoate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cPr-DL-aMehTyr(Me)-OEt
Sequence
X
IUPAC
N-cyclopropyl-alpha-methyl-O4-methyl-DL-homotyrosine ethyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

ethyl 2-(cyclopropylamino)-4-(4-methoxyphenyl)-2-methylbutanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C17H25NO3/c1-4-21-16(19)17(2,18-14-7-8-14)12-11-13-5-9-15(20-3)10-6-13/h5-6,9-10,14,18H,4,7-8,11-12H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

QAGBQAJFOOGDQX-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CCOC(=O)C(C)(CCC1=CC=C(C=C1)OC)NC2CC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C17H25NO3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
291.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
291.18344366 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
291.18344366 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
47.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
335
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Information Sources

CONTENTS