methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate

C17H19NO5 — CID 9085116

IUPACmethyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C17H19NO5/c1-3-14-12(11-6-4-5-7-15(11)23-14)8-9-16(20)18-13(10-19)17(21)22-2/h4-9,13,19H,3,10H2,1-2H3,(H,18,20)/b9-8+/t13-/m0/s1
InChIKeyQLDXHCGDHXTHBK-XEHSLEBBSA-N
MW317.34 g/mol
LogP1.66
Rot. Bonds6

About methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 9085116) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID9085116
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C17H19NO5/c1-3-14-12(11-6-4-5-7-15(11)23-14)8-9-16(20)18-13(10-19)17(21)22-2/h4-9,13,19H,3,10H2,1-2H3,(H,18,20)/b9-8+/t13-/m0/s1
InChIKeyQLDXHCGDHXTHBK-XEHSLEBBSA-N
XLogP1.66
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.66
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

methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 55804926
(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 47120041
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-propylprop-2-enamide
CID 46532048
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 78823120
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 26687668
(E)-N-(4-acetamidophenyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 26273248
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)prop-2-enamide
CID 110002731
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 51247281
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]prop-2-enamide
CID 55697866
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-4-fluorobenzohydrazide
CID 8870811
methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 113355780

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate (CID 9085116) is methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate is CCc1oc2ccccc2c1/C=C/C(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is QLDXHCGDHXTHBK-XEHSLEBBSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-14-12(11-6-4-5-7-15(11)23-14)8-9-16(20)18-13(10-19)17(21)22-2/h4-9,13,19H,3,10H2,1-2H3,(H,18,20)/b9-8+/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 317.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9085116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).