methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C14H17NO5 — CID 9277444

IUPACmethyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C14H17NO5/c1-19-11-6-3-10(4-7-11)5-8-13(17)15-12(9-16)14(18)20-2/h3-8,12,16H,9H2,1-2H3,(H,15,17)/b8-5+/t12-/m0/s1
InChIKeyGPELFOKBCHEKKL-ZCRIDZFUSA-N
MW279.29 g/mol
LogP0.36
Rot. Bonds6

About methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 9277444) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID9277444
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C14H17NO5/c1-19-11-6-3-10(4-7-11)5-8-13(17)15-12(9-16)14(18)20-2/h3-8,12,16H,9H2,1-2H3,(H,15,17)/b8-5+/t12-/m0/s1
InChIKeyGPELFOKBCHEKKL-ZCRIDZFUSA-N
XLogP0.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.36
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

(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 113355780
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 9277444) is methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is GPELFOKBCHEKKL-ZCRIDZFUSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-11-6-3-10(4-7-11)5-8-13(17)15-12(9-16)14(18)20-2/h3-8,12,16H,9H2,1-2H3,(H,15,17)/b8-5+/t12-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 279.29 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 9277444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).