ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate

C18H23NO5 — CID 100924082

IUPACethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C(=O)CC(=O)OC)[C@H](C)c1ccccc1
InChIInChI=1S/C18H23NO5/c1-4-24-17(21)11-8-12-19(16(20)13-18(22)23-3)14(2)15-9-6-5-7-10-15/h5-11,14H,4,12-13H2,1-3H3/b11-8+/t14-/m1/s1
InChIKeyYYBNZXRBDNZRNV-BMGYJQCNSA-N
MW333.38 g/mol
LogP2.26
Rot. Bonds8

About ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate

ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate (PubChem CID 100924082) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate
PubChem CID100924082
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C(=O)CC(=O)OC)[C@H](C)c1ccccc1
InChIInChI=1S/C18H23NO5/c1-4-24-17(21)11-8-12-19(16(20)13-18(22)23-3)14(2)15-9-6-5-7-10-15/h5-11,14H,4,12-13H2,1-3H3/b11-8+/t14-/m1/s1
InChIKeyYYBNZXRBDNZRNV-BMGYJQCNSA-N
XLogP2.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
CID 135074179
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
N-[(E)-but-2-enyl]-2-hydroxy-N-[(1R)-1-phenylethyl]acetamide
CID 10977361
methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate
CID 101032642
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate
CID 102069580
N-(3-methylbut-2-enyl)-N-[(1S)-1-phenylethyl]propanamide
CID 135041080
ethyl 8-bromo-5-phenylocta-2,7-dienoate
CID 142678545
N-(1-phenylethyl)-N-[(E)-3-phenylprop-2-enyl]hexanamide
CID 42696067
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate (CID 100924082) is ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate is CCOC(=O)/C=C/CN(C(=O)CC(=O)OC)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is YYBNZXRBDNZRNV-BMGYJQCNSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-24-17(21)11-8-12-19(16(20)13-18(22)23-3)14(2)15-9-6-5-7-10-15/h5-11,14H,4,12-13H2,1-3H3/b11-8+/t14-/m1/s1.
What are the key properties of ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate?
ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 333.38 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 100924082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).