ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

C19H27NO4 — CID 10688098

IUPACethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-6-23-17(21)14(2)12-16(13-15-10-8-7-9-11-15)20-18(22)24-19(3,4)5/h7-12,16H,6,13H2,1-5H3,(H,20,22)/b14-12+/t16-/m1/s1
InChIKeyGQFJNAVLHLEOAW-WCRPCQDQSA-N
MW333.43 g/mol
LogP3.63
Rot. Bonds6

About ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate

ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (PubChem CID 10688098) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
PubChem CID10688098
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-6-23-17(21)14(2)12-16(13-15-10-8-7-9-11-15)20-18(22)24-19(3,4)5/h7-12,16H,6,13H2,1-5H3,(H,20,22)/b14-12+/t16-/m1/s1
InChIKeyGQFJNAVLHLEOAW-WCRPCQDQSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 166436682
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250
ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate
CID 160743085
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 155452149
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate (CID 10688098) is ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is CCOC(=O)/C(C)=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
The InChIKey is GQFJNAVLHLEOAW-WCRPCQDQSA-N. The full InChI is InChI=1S/C19H27NO4/c1-6-23-17(21)14(2)12-16(13-15-10-8-7-9-11-15)20-18(22)24-19(3,4)5/h7-12,16H,6,13H2,1-5H3,(H,20,22)/b14-12+/t16-/m1/s1.
What are the key properties of ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate?
ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate is sourced from PubChem (CID 10688098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).