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

C18H23NO4 — CID 11324576

IUPACethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C(=O)CC(C)=O)[C@H](C)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-4-23-18(22)11-8-12-19(17(21)13-14(2)20)15(3)16-9-6-5-7-10-16/h5-11,15H,4,12-13H2,1-3H3/b11-8+/t15-/m1/s1
InChIKeyRZCROWWAWGAVCV-KUCQQTCKSA-N
MW317.39 g/mol
LogP2.67
Rot. Bonds8

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

ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate (PubChem CID 11324576) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate
PubChem CID11324576
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C(=O)CC(C)=O)[C@H](C)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-4-23-18(22)11-8-12-19(17(21)13-14(2)20)15(3)16-9-6-5-7-10-16/h5-11,15H,4,12-13H2,1-3H3/b11-8+/t15-/m1/s1
InChIKeyRZCROWWAWGAVCV-KUCQQTCKSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate (CID 11324576) is ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate is CCOC(=O)/C=C/CN(C(=O)CC(C)=O)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is RZCROWWAWGAVCV-KUCQQTCKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-23-18(22)11-8-12-19(17(21)13-14(2)20)15(3)16-9-6-5-7-10-16/h5-11,15H,4,12-13H2,1-3H3/b11-8+/t15-/m1/s1.
What are the key properties of ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate?
ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 317.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 11324576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).