methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate

C15H19NO4 — CID 43407215

IUPACmethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCCc1ccc(/C=C/C(=O)NC(CO)C(=O)OC)cc1
InChIInChI=1S/C15H19NO4/c1-3-11-4-6-12(7-5-11)8-9-14(18)16-13(10-17)15(19)20-2/h4-9,13,17H,3,10H2,1-2H3,(H,16,18)/b9-8+
InChIKeyAUQZEEAMOLYYJV-CMDGGOBGSA-N
MW277.32 g/mol
LogP0.91
Rot. Bonds6

About methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate

methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 43407215) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID43407215
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCCc1ccc(/C=C/C(=O)NC(CO)C(=O)OC)cc1
InChIInChI=1S/C15H19NO4/c1-3-11-4-6-12(7-5-11)8-9-14(18)16-13(10-17)15(19)20-2/h4-9,13,17H,3,10H2,1-2H3,(H,16,18)/b9-8+
InChIKeyAUQZEEAMOLYYJV-CMDGGOBGSA-N
XLogP0.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
N-(1,3-dihydroxypropan-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 77064988
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
(E)-3-(4-ethylphenyl)-N-(2-methoxyethoxy)prop-2-enamide
CID 79676613
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate (CID 43407215) is methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate is CCc1ccc(/C=C/C(=O)NC(CO)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is AUQZEEAMOLYYJV-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-11-4-6-12(7-5-11)8-9-14(18)16-13(10-17)15(19)20-2/h4-9,13,17H,3,10H2,1-2H3,(H,16,18)/b9-8+.
What are the key properties of methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 277.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43407215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).