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

C19H25NO4 — CID 11012973

IUPACethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C(=O)CC(C)=O)[C@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-5-24-19(23)14(2)11-12-20(18(22)13-15(3)21)16(4)17-9-7-6-8-10-17/h6-11,16H,5,12-13H2,1-4H3/b14-11+/t16-/m1/s1
InChIKeySTKIEZRSSYQZTB-WSYSLRRZSA-N
MW331.41 g/mol
LogP3.06
Rot. Bonds8

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

ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate (PubChem CID 11012973) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate
PubChem CID11012973
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C(=O)CC(C)=O)[C@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-5-24-19(23)14(2)11-12-20(18(22)13-15(3)21)16(4)17-9-7-6-8-10-17/h6-11,16H,5,12-13H2,1-4H3/b14-11+/t16-/m1/s1
InChIKeySTKIEZRSSYQZTB-WSYSLRRZSA-N
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.06
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)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate (CID 11012973) is ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate is CCOC(=O)/C(C)=C/CN(C(=O)CC(C)=O)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is STKIEZRSSYQZTB-WSYSLRRZSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-24-19(23)14(2)11-12-20(18(22)13-15(3)21)16(4)17-9-7-6-8-10-17/h6-11,16H,5,12-13H2,1-4H3/b14-11+/t16-/m1/s1.
What are the key properties of ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate?
ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 331.41 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1R)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 11012973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).