ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate

C20H26N2O4 — CID 137348353

IUPACethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate
SMILESCCOC(=O)/C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc1ccccc1
InChIInChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1
InChIKeyQZQFSCIYJVNTSL-UMYABFQBSA-N
MW358.44 g/mol
LogP1.75
Rot. Bonds9

About ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate

ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate (PubChem CID 137348353) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate
PubChem CID137348353
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate
SMILESCCOC(=O)/C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc1ccccc1
InChIInChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1
InChIKeyQZQFSCIYJVNTSL-UMYABFQBSA-N
XLogP1.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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-(cyclopentanecarbonyl-amino)-2-oxo-2H-pyridin-1-yl]-3-phenyl-propionylamino}-hex-2-enoic acid ethyl ester
CID 6477659
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
6-Carbamoyl-4-[2-(2-ethylsulfanylcarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-hex-2-enoic acid, ethyl ester
CID 6478291
6-Carbamoyl-4-[2-(2-cyclopentylsulfanylcarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-hex-2-enoic acid, ethyl ester
CID 6478292
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 (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate?
The IUPAC name of ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate (CID 137348353) is ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate.
What is the SMILES notation for ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate?
The canonical SMILES for ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate is CCOC(=O)/C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc1ccccc1.
What is the InChIKey of ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate?
The InChIKey is QZQFSCIYJVNTSL-UMYABFQBSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1.
What are the key properties of ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate?
ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate has a molecular weight of 358.44 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate is sourced from PubChem (CID 137348353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).