methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate

C16H19NO5 — CID 24867829

IUPACmethyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
SMILESCOC(=O)NC(/C=C/c1ccccc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C16H19NO5/c1-11(18)14(15(19)21-2)13(17-16(20)22-3)10-9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3,(H,17,20)/b10-9+
InChIKeyUGRJGXUZAFZMOI-MDZDMXLPSA-N
MW305.33 g/mol
LogP1.80
Rot. Bonds6

About methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate

methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate (PubChem CID 24867829) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
PubChem CID24867829
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
SMILESCOC(=O)NC(/C=C/c1ccccc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C16H19NO5/c1-11(18)14(15(19)21-2)13(17-16(20)22-3)10-9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3,(H,17,20)/b10-9+
InChIKeyUGRJGXUZAFZMOI-MDZDMXLPSA-N
XLogP1.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 102186140
methyl N-[(E,3S,4S)-1-phenyl-4-trimethylsilyloxypent-1-en-3-yl]carbamate
CID 101242323
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
CID 102186142
ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
CID 146187249
dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
CID 102041385
methyl (E,2R,3S)-2-acetamido-3-ethyl-5-phenylpent-4-enoate
CID 15408383
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The IUPAC name of methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate (CID 24867829) is methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate is COC(=O)NC(/C=C/c1ccccc1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
The InChIKey is UGRJGXUZAFZMOI-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H19NO5/c1-11(18)14(15(19)21-2)13(17-16(20)22-3)10-9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3,(H,17,20)/b10-9+.
What are the key properties of methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate?
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate has a molecular weight of 305.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate is sourced from PubChem (CID 24867829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).