ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate

C18H22N2O4 — CID 5271079

IUPACethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-2-24-18(23)13-10-15(9-11-16(19)21)20-17(22)12-8-14-6-4-3-5-7-14/h3-8,10,12-13,15H,2,9,11H2,1H3,(H2,19,21)(H,20,22)/b12-8+,13-10+/t15-/m0/s1
InChIKeyOBWMKJGUXRTZKB-IEBOVWRXSA-N
MW330.38 g/mol
LogP1.57
Rot. Bonds9

About ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate

ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate (PubChem CID 5271079) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate
PubChem CID5271079
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H22N2O4/c1-2-24-18(23)13-10-15(9-11-16(19)21)20-17(22)12-8-14-6-4-3-5-7-14/h3-8,10,12-13,15H,2,9,11H2,1H3,(H2,19,21)(H,20,22)/b12-8+,13-10+/t15-/m0/s1
InChIKeyOBWMKJGUXRTZKB-IEBOVWRXSA-N
XLogP1.57
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate with MolForge

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Related Compounds

4-{[3,3-Dimethyl-2-(3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid ethyl ester
CID 11113861
6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester
CID 577819
4-[3-(3-Bromo-4-fluoro-phenyl)-acryloylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6476904
4-[2-(3-Acetylamino-2-oxo-2H-pyridin-1-yl)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477658
6-Carbamoyl-4-{2-[3-(2,2-dimethyl-propionylamino)-2-oxo-2H-pyridin-1-yl]-3-phenyl-propionylamino}-hex-2-enoic acid ethyl ester
CID 6477662
2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
Ethyl 2-methyl-6-oxo-5-{[(1-phenylethyl)amino]carbonyl}-1,6-dihydro-3-pyridinecarboxylate
CID 2885679
6-Carbamoyl-4-[2-(2-isobutyrylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-hex-2-enoic acid, ethyl ester
CID 6478298
6-Carbamoyl-4-{2-[2-(cyclopentanecarbonyl-amino)-4-methyl-pentanoylamino]-3-phenyl-propionylamino}-hex-2-enoic acid, ethyl ester
CID 6478300
N,beta,beta,3-tetramethyl-D-phenylalanyl-N1-[(1S,2E)-4-ethoxy-1-isopropyl-3-methyl-4-oxo-2-butenyl]-N1,3-dimethyl-L-valinamide
CID 10052231
N,beta,beta,3-tetramethyl-L-phenylalanyl-N1-[(1S,2E)-4-ethoxy-1-isopropyl-3-methyl-4-oxo-2-butenyl]-N1,3-dimethyl-L-valinamide
CID 10255960
ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476902

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate (CID 5271079) is ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate?
The InChIKey is OBWMKJGUXRTZKB-IEBOVWRXSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-24-18(23)13-10-15(9-11-16(19)21)20-17(22)12-8-14-6-4-3-5-7-14/h3-8,10,12-13,15H,2,9,11H2,1H3,(H2,19,21)(H,20,22)/b12-8+,13-10+/t15-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate?
ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate is sourced from PubChem (CID 5271079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).