ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate

C21H23NO5 — CID 123180402

IUPACethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C21H23NO5/c1-3-27-21(25)17(13-15-7-5-4-6-8-15)22-20(24)12-10-16-9-11-18(23)19(14-16)26-2/h4-12,14,17,23H,3,13H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyKEYKFARNURQLOX-KRWDZBQOSA-N
MW369.42 g/mol
LogP2.70
Rot. Bonds8

About ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate

ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate (PubChem CID 123180402) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
PubChem CID123180402
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Nameethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C21H23NO5/c1-3-27-21(25)17(13-15-7-5-4-6-8-15)22-20(24)12-10-16-9-11-18(23)19(14-16)26-2/h4-12,14,17,23H,3,13H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyKEYKFARNURQLOX-KRWDZBQOSA-N
XLogP2.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
ethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-methylphenyl)propanoate
CID 119037247
(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 25051030
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
propyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 10287541
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
CID 72644303
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
CID 74385235
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate (CID 123180402) is ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C=Cc1ccc(O)c(OC)c1.
What is the InChIKey of ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate?
The InChIKey is KEYKFARNURQLOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-27-21(25)17(13-15-7-5-4-6-8-15)22-20(24)12-10-16-9-11-18(23)19(14-16)26-2/h4-12,14,17,23H,3,13H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate?
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate has a molecular weight of 369.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate is sourced from PubChem (CID 123180402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).