ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate

C14H17NO5 — CID 58271503

IUPACethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)OCC
InChIInChI=1S/C14H17NO5/c1-3-13(18)15-10(14(19)20-4-2)7-9-5-6-11(16)12(17)8-9/h3,5-6,8,10,16-17H,1,4,7H2,2H3,(H,15,18)
InChIKeyZYUKGIDLOKDYFA-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.87
Rot. Bonds6

About ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate

ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate (PubChem CID 58271503) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
PubChem CID58271503
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)OCC
InChIInChI=1S/C14H17NO5/c1-3-13(18)15-10(14(19)20-4-2)7-9-5-6-11(16)12(17)8-9/h3,5-6,8,10,16-17H,1,4,7H2,2H3,(H,15,18)
InChIKeyZYUKGIDLOKDYFA-UHFFFAOYSA-N
XLogP0.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate
CID 58271494
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
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
ethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoate
CID 75477721
ethyl (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 100687131
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate?
The IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate (CID 58271503) is ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate is C=CC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)OCC.
What is the InChIKey of ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate?
The InChIKey is ZYUKGIDLOKDYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-13(18)15-10(14(19)20-4-2)7-9-5-6-11(16)12(17)8-9/h3,5-6,8,10,16-17H,1,4,7H2,2H3,(H,15,18).
What are the key properties of ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate?
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate has a molecular weight of 279.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 58271503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).