methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate

C20H21NO4 — CID 11645787

IUPACmethyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
SMILESCOC(=O)CN(C/C=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-19(22)15-21(14-8-13-17-9-4-2-5-10-17)20(23)25-16-18-11-6-3-7-12-18/h2-13H,14-16H2,1H3/b13-8+
InChIKeyYUAQUXYBHKPNCX-MDWZMJQESA-N
MW339.39 g/mol
LogP3.51
Rot. Bonds7

About methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate

methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate (PubChem CID 11645787) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
PubChem CID11645787
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
SMILESCOC(=O)CN(C/C=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-19(22)15-21(14-8-13-17-9-4-2-5-10-17)20(23)25-16-18-11-6-3-7-12-18/h2-13H,14-16H2,1H3/b13-8+
InChIKeyYUAQUXYBHKPNCX-MDWZMJQESA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate
CID 135759412
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
CID 76932222
methyl 3-[ethyl(3-phenylprop-2-enyl)amino]propanoate
CID 76931444
methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate
CID 167395669
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
methyl 3-[2-methoxyethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 78960724
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
CID 164887967
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate?
The IUPAC name of methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate (CID 11645787) is methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate?
The canonical SMILES for methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate is COC(=O)CN(C/C=C/c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate?
The InChIKey is YUAQUXYBHKPNCX-MDWZMJQESA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-19(22)15-21(14-8-13-17-9-4-2-5-10-17)20(23)25-16-18-11-6-3-7-12-18/h2-13H,14-16H2,1H3/b13-8+.
What are the key properties of methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate?
methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate has a molecular weight of 339.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate is sourced from PubChem (CID 11645787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).