ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate

C19H25NO4 — CID 15360336

IUPACethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate
SMILESCCOC(=O)C(C(C)=O)[C@H](C)/C=C/C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-5-24-19(23)18(15(4)21)13(2)11-12-17(22)20-14(3)16-9-7-6-8-10-16/h6-14,18H,5H2,1-4H3,(H,20,22)/b12-11+/t13-,14+,18?/m1/s1
InChIKeyIMCCINBPOVWOKV-NUEOZTHMSA-N
MW331.41 g/mol
LogP2.82
Rot. Bonds8

About ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate

ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate (PubChem CID 15360336) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate
PubChem CID15360336
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate
SMILESCCOC(=O)C(C(C)=O)[C@H](C)/C=C/C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-5-24-19(23)18(15(4)21)13(2)11-12-17(22)20-14(3)16-9-7-6-8-10-16/h6-14,18H,5H2,1-4H3,(H,20,22)/b12-11+/t13-,14+,18?/m1/s1
InChIKeyIMCCINBPOVWOKV-NUEOZTHMSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
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'}

Analyze ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate with MolForge

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Related Compounds

(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
[(E,2S)-5-oxo-5-[[(1R)-1-phenylethyl]amino]pent-3-en-2-yl] methanesulfonate
CID 50937000
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
(E)-3-(3,4-diethoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 732816
(E)-3-(3,4-diethoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 732818
butyl N-(1-phenylethyl)carbamate
CID 571821
4-oxo-4-(1-phenylethylamino)but-2-enoate
CID 4157089

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate?
The IUPAC name of ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate (CID 15360336) is ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate.
What is the SMILES notation for ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate?
The canonical SMILES for ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate is CCOC(=O)C(C(C)=O)[C@H](C)/C=C/C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate?
The InChIKey is IMCCINBPOVWOKV-NUEOZTHMSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-24-19(23)18(15(4)21)13(2)11-12-17(22)20-14(3)16-9-7-6-8-10-16/h6-14,18H,5H2,1-4H3,(H,20,22)/b12-11+/t13-,14+,18?/m1/s1.
What are the key properties of ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate?
ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate has a molecular weight of 331.41 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R)-2-acetyl-3-methyl-6-oxo-6-[[(1S)-1-phenylethyl]amino]hex-4-enoate is sourced from PubChem (CID 15360336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).