ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate

C25H31NO4 — CID 58027475

IUPACethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO4/c1-6-29-23(27)18(2)16-22(26-24(28)30-25(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-16,22H,6,17H2,1-5H3,(H,26,28)/b18-16+/t22-/m0/s1
InChIKeyQOCQMJHAWNNWAV-BKELBIJQSA-N
MW409.53 g/mol
LogP5.30
Rot. Bonds7

About ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate

ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate (PubChem CID 58027475) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
PubChem CID58027475
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO4/c1-6-29-23(27)18(2)16-22(26-24(28)30-25(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-16,22H,6,17H2,1-5H3,(H,26,28)/b18-16+/t22-/m0/s1
InChIKeyQOCQMJHAWNNWAV-BKELBIJQSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S,E)-ethyl 4-(tert-butoxycarbonylamino)-7-oxo-7-(tritylamino)hept-2-enoate
CID 11800651
(2E,4R)-5-(1,1'-Biphenyl)-4-yl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-methyl-2-pentenoic acid
CID 56846981
2-(E)-Pentenoic acid, (4S)-4-[(t-butoxycarbonyl-(S)-phenylalanyl)amino]-5-phenyl-, ethyl ester
CID 44453575
1-O-ethyl 4-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (Z)-but-2-enedioate
CID 45139929
ethyl (Z,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 45140337
2-(E)-Butanoic acid, 4-[(t-butoxycarbonyl-(S)-phenylalanyl)amino]-, ethyl ester
CID 91693473
ethyl (E,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 89518852
ethyl (E,4S)-4-[[4-[[(E,1R)-1-benzyl-4-ethoxy-4-oxo-but-2-enyl]amino]-4-oxo-butanoyl]amino]-5-phenyl-pent-2-enoate
CID 15959307
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
CID 44453312
ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-phenylpent-2-enoate
CID 44453392
ethyl (E,4S)-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-phenylpent-2-enoate
CID 44453555
ethyl (E,4S)-4-[[(2S)-2-(tert-butoxycarbonylamino)-4-methyl-pentanoyl]amino]-5-phenyl-pent-2-enoate
CID 44453578

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate?
The IUPAC name of ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate (CID 58027475) is ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate is CCOC(=O)/C(C)=C/[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate?
The InChIKey is QOCQMJHAWNNWAV-BKELBIJQSA-N. The full InChI is InChI=1S/C25H31NO4/c1-6-29-23(27)18(2)16-22(26-24(28)30-25(3,4)5)17-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-16,22H,6,17H2,1-5H3,(H,26,28)/b18-16+/t22-/m0/s1.
What are the key properties of ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate?
ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate has a molecular weight of 409.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate is sourced from PubChem (CID 58027475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).