ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

C20H35NO4 — CID 57122320

IUPACethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCCOC(=O)[C@@H](C)C=C[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO4/c1-6-24-18(22)15(2)12-13-17(14-16-10-8-7-9-11-16)21-19(23)25-20(3,4)5/h12-13,15-17H,6-11,14H2,1-5H3,(H,21,23)/t15-,17+/m0/s1
InChIKeyWQJCYIXOMQTXPQ-DOTOQJQBSA-N
MW353.50 g/mol
LogP4.61
Rot. Bonds7

About ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (PubChem CID 57122320) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.

Molecular Properties

Compound Nameethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
PubChem CID57122320
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Nameethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCCOC(=O)[C@@H](C)C=C[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO4/c1-6-24-18(22)15(2)12-13-17(14-16-10-8-7-9-11-16)21-19(23)25-20(3,4)5/h12-13,15-17H,6-11,14H2,1-5H3,(H,21,23)/t15-,17+/m0/s1
InChIKeyWQJCYIXOMQTXPQ-DOTOQJQBSA-N
XLogP4.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate with MolForge

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Related Compounds

(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
CID 131720506
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
chloro-(3-cyclobutyl-1-ethoxy-1-oxopropan-2-yl)azanide;3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157167729
tert-butyl N-[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamate
CID 68715214

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The IUPAC name of ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (CID 57122320) is ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.
What is the SMILES notation for ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The canonical SMILES for ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is CCOC(=O)[C@@H](C)C=C[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The InChIKey is WQJCYIXOMQTXPQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H35NO4/c1-6-24-18(22)15(2)12-13-17(14-16-10-8-7-9-11-16)21-19(23)25-20(3,4)5/h12-13,15-17H,6-11,14H2,1-5H3,(H,21,23)/t15-,17+/m0/s1.
What are the key properties of ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate has a molecular weight of 353.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is sourced from PubChem (CID 57122320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).