ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C19H21NO6 — CID 14562832

IUPACethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO6/c1-2-25-18(23)15(10-14-8-9-16(21)17(22)11-14)20-19(24)26-12-13-6-4-3-5-7-13/h3-9,11,15,21-22H,2,10,12H2,1H3,(H,20,24)
InChIKeyLRAPLWHNJKLUFE-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.50
Rot. Bonds7

About ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 14562832) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID14562832
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO6/c1-2-25-18(23)15(10-14-8-9-16(21)17(22)11-14)20-19(24)26-12-13-6-4-3-5-7-13/h3-9,11,15,21-22H,2,10,12H2,1H3,(H,20,24)
InChIKeyLRAPLWHNJKLUFE-UHFFFAOYSA-N
XLogP2.50
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139790262
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 14562832) is ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LRAPLWHNJKLUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-2-25-18(23)15(10-14-8-9-16(21)17(22)11-14)20-19(24)26-12-13-6-4-3-5-7-13/h3-9,11,15,21-22H,2,10,12H2,1H3,(H,20,24).
What are the key properties of ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 359.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 14562832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).