methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate

C19H19NO6 — CID 9010213

IUPACmethyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)/C=C/c1ccco1
InChIInChI=1S/C19H19NO6/c1-24-19(23)16(12-14-6-3-2-4-7-14)20-17(21)13-26-18(22)10-9-15-8-5-11-25-15/h2-11,16H,12-13H2,1H3,(H,20,21)/b10-9+/t16-/m0/s1
InChIKeyBKXBOWYFUWJKDR-SCOAYWHSSA-N
MW357.36 g/mol
LogP1.74
Rot. Bonds8

About methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate (PubChem CID 9010213) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
PubChem CID9010213
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namemethyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)/C=C/c1ccco1
InChIInChI=1S/C19H19NO6/c1-24-19(23)16(12-14-6-3-2-4-7-14)20-17(21)13-26-18(22)10-9-15-8-5-11-25-15/h2-11,16H,12-13H2,1H3,(H,20,21)/b10-9+/t16-/m0/s1
InChIKeyBKXBOWYFUWJKDR-SCOAYWHSSA-N
XLogP1.74
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015550
methyl 2-[[2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607823
methyl (2S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9289122
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852434
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852106
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852184
[2-oxo-2-(2-phenylanilino)ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4604786
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-but-2-enoate
CID 7981212
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7627154
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate (CID 9010213) is methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)/C=C/c1ccco1.
What is the InChIKey of methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate?
The InChIKey is BKXBOWYFUWJKDR-SCOAYWHSSA-N. The full InChI is InChI=1S/C19H19NO6/c1-24-19(23)16(12-14-6-3-2-4-7-14)20-17(21)13-26-18(22)10-9-15-8-5-11-25-15/h2-11,16H,12-13H2,1H3,(H,20,21)/b10-9+/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate has a molecular weight of 357.36 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 9010213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).