prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate

C13H17NO4 — CID 67635917

IUPACprop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
SMILESC=CCOC(=O)C(C)(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H17NO4/c1-3-6-18-12(17)13(2,14)8-9-4-5-10(15)11(16)7-9/h3-5,7,15-16H,1,6,8,14H2,2H3
InChIKeyWIKHHIZHEZWGCI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.09
Rot. Bonds5

About prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate

prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate (PubChem CID 67635917) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
PubChem CID67635917
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameprop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
SMILESC=CCOC(=O)C(C)(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H17NO4/c1-3-6-18-12(17)13(2,14)8-9-4-5-10(15)11(16)7-9/h3-5,7,15-16H,1,6,8,14H2,2H3
InChIKeyWIKHHIZHEZWGCI-UHFFFAOYSA-N
XLogP1.09
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.09
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride
CID 70587977
[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 22752915
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride
CID 70589717
tert-butyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167241012
2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167240933
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The IUPAC name of prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate (CID 67635917) is prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate is C=CCOC(=O)C(C)(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The InChIKey is WIKHHIZHEZWGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-6-18-12(17)13(2,14)8-9-4-5-10(15)11(16)7-9/h3-5,7,15-16H,1,6,8,14H2,2H3.
What are the key properties of prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate has a molecular weight of 251.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 67635917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).