ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate

C13H23NO6S — CID 91335584

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
SMILESCCOC(=O)CC(C=CS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6S/c1-6-19-11(15)9-10(7-8-21(5,17)18)14-12(16)20-13(2,3)4/h7-8,10H,6,9H2,1-5H3,(H,14,16)
InChIKeyJWAXITABQGIDKN-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.39
Rot. Bonds6

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate (PubChem CID 91335584) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
PubChem CID91335584
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
SMILESCCOC(=O)CC(C=CS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6S/c1-6-19-11(15)9-10(7-8-21(5,17)18)14-12(16)20-13(2,3)4/h7-8,10H,6,9H2,1-5H3,(H,14,16)
InChIKeyJWAXITABQGIDKN-UHFFFAOYSA-N
XLogP1.39
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
CID 88542458
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate
CID 134322909
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
CID 102602622
ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 130293337
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate (CID 91335584) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate is CCOC(=O)CC(C=CS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate?
The InChIKey is JWAXITABQGIDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-6-19-11(15)9-10(7-8-21(5,17)18)14-12(16)20-13(2,3)4/h7-8,10H,6,9H2,1-5H3,(H,14,16).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate has a molecular weight of 321.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate is sourced from PubChem (CID 91335584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).