ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate

C19H27NO4 — CID 11290535

IUPACethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
SMILESCCOC(=O)C/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-23-17(21)13-9-12-16(14-15-10-7-6-8-11-15)20-18(22)24-19(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,20,22)/b12-9+/t16-/m1/s1
InChIKeyYOIOSOBTRCFSID-ONOODXEBSA-N
MW333.43 g/mol
LogP3.63
Rot. Bonds7

About ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate

ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate (PubChem CID 11290535) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
PubChem CID11290535
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
SMILESCCOC(=O)C/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-23-17(21)13-9-12-16(14-15-10-7-6-8-11-15)20-18(22)24-19(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,20,22)/b12-9+/t16-/m1/s1
InChIKeyYOIOSOBTRCFSID-ONOODXEBSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 166436682
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
tert-butyl N-[(E,2S)-1-phenyl-5-phthalazin-1-yloxypent-3-en-2-yl]carbamate
CID 101243191
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 91004937
ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate?
The IUPAC name of ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate (CID 11290535) is ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate.
What is the SMILES notation for ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate?
The canonical SMILES for ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate is CCOC(=O)C/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate?
The InChIKey is YOIOSOBTRCFSID-ONOODXEBSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-23-17(21)13-9-12-16(14-15-10-7-6-8-11-15)20-18(22)24-19(2,3)4/h6-12,16H,5,13-14H2,1-4H3,(H,20,22)/b12-9+/t16-/m1/s1.
What are the key properties of ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate?
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate is sourced from PubChem (CID 11290535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).