ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate

C21H25NO3 — CID 146162567

IUPACethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
SMILESCCOC(=O)[C@](N)(C/C=C/c1ccc(OC)cc1)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-25-20(23)21(22,16-18-8-5-4-6-9-18)15-7-10-17-11-13-19(24-2)14-12-17/h4-14H,3,15-16,22H2,1-2H3/b10-7+/t21-/m0/s1
InChIKeyXSNCKUJYFWNMPT-CLNPQZTCSA-N
MW339.44 g/mol
LogP3.60
Rot. Bonds8

About ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate

ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate (PubChem CID 146162567) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
PubChem CID146162567
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
SMILESCCOC(=O)[C@](N)(C/C=C/c1ccc(OC)cc1)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-25-20(23)21(22,16-18-8-5-4-6-9-18)15-7-10-17-11-13-19(24-2)14-12-17/h4-14H,3,15-16,22H2,1-2H3/b10-7+/t21-/m0/s1
InChIKeyXSNCKUJYFWNMPT-CLNPQZTCSA-N
XLogP3.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
CID 11451869
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
ethyl 2-amino-2-benzylbutanoate
CID 10857051
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate
CID 54271832
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
ethyl N-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbamate
CID 134116743
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate?
The IUPAC name of ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate (CID 146162567) is ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate.
What is the SMILES notation for ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate?
The canonical SMILES for ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate is CCOC(=O)[C@](N)(C/C=C/c1ccc(OC)cc1)Cc1ccccc1.
What is the InChIKey of ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate?
The InChIKey is XSNCKUJYFWNMPT-CLNPQZTCSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-25-20(23)21(22,16-18-8-5-4-6-9-18)15-7-10-17-11-13-19(24-2)14-12-17/h4-14H,3,15-16,22H2,1-2H3/b10-7+/t21-/m0/s1.
What are the key properties of ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate?
ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate has a molecular weight of 339.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate is sourced from PubChem (CID 146162567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).