methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate

C20H24N2O3 — CID 119701393

IUPACmethyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)C(C)C(N)c2ccccc2)cc1
InChIInChI=1S/C20H24N2O3/c1-14(18(21)16-6-4-3-5-7-16)19(23)22-13-12-15-8-10-17(11-9-15)20(24)25-2/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,23)
InChIKeyHIXMFJKUWPJSKX-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.47
Rot. Bonds7

About methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate

methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate (PubChem CID 119701393) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate
PubChem CID119701393
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)C(C)C(N)c2ccccc2)cc1
InChIInChI=1S/C20H24N2O3/c1-14(18(21)16-6-4-3-5-7-16)19(23)22-13-12-15-8-10-17(11-9-15)20(24)25-2/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,23)
InChIKeyHIXMFJKUWPJSKX-UHFFFAOYSA-N
XLogP2.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119673161
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917
3-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 115738057
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
3-amino-N-(4-methoxybutyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119722375
3-amino-N-[2-(2,6-dimethylphenyl)ethyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119788038
3-amino-2-methyl-3-phenyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119778880
methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate
CID 119686216
3-amino-N-(3-butoxypropyl)-2-methyl-3-phenylpropanamide
CID 115737917
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
CID 80552213
3-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119705610

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate (CID 119701393) is methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)C(C)C(N)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate?
The InChIKey is HIXMFJKUWPJSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(18(21)16-6-4-3-5-7-16)19(23)22-13-12-15-8-10-17(11-9-15)20(24)25-2/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate?
methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate has a molecular weight of 340.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]benzoate is sourced from PubChem (CID 119701393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).