ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate

C23H35NO3S — CID 11661407

IUPACethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate
SMILESC=C(c1ccccc1)C(C1CCCCC1)[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C23H35NO3S/c1-6-27-22(25)21(24-28(26)23(3,4)5)20(19-15-11-8-12-16-19)17(2)18-13-9-7-10-14-18/h7,9-10,13-14,19-21,24H,2,6,8,11-12,15-16H2,1,3-5H3/t20?,21-,28-/m1/s1
InChIKeyVBSIPBQEQUHHQX-XRDBWGCYSA-N
MW405.60 g/mol
LogP4.88
Rot. Bonds8

About ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate (PubChem CID 11661407) has the molecular formula C23H35NO3S and a molecular weight of 405.60 g/mol. Its IUPAC name is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate
PubChem CID11661407
Molecular FormulaC23H35NO3S
Molecular Weight405.60 g/mol
Exact Mass405.23
IUPAC Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate
SMILESC=C(c1ccccc1)C(C1CCCCC1)[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C23H35NO3S/c1-6-27-22(25)21(24-28(26)23(3,4)5)20(19-15-11-8-12-16-19)17(2)18-13-9-7-10-14-18/h7,9-10,13-14,19-21,24H,2,6,8,11-12,15-16H2,1,3-5H3/t20?,21-,28-/m1/s1
InChIKeyVBSIPBQEQUHHQX-XRDBWGCYSA-N
XLogP4.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11602245
ethyl (2S)-2-(2-benzoylhydrazinyl)-2-cyclohexylacetate
CID 142714255
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
CID 71573468
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-methylphenyl)acetate
CID 134940254
ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate
CID 102514651
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934
benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate
CID 156785659
3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
CID 150375972
ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
CID 101496891

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate?
The IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate (CID 11661407) is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate?
The canonical SMILES for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate is C=C(c1ccccc1)C(C1CCCCC1)[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate?
The InChIKey is VBSIPBQEQUHHQX-XRDBWGCYSA-N. The full InChI is InChI=1S/C23H35NO3S/c1-6-27-22(25)21(24-28(26)23(3,4)5)20(19-15-11-8-12-16-19)17(2)18-13-9-7-10-14-18/h7,9-10,13-14,19-21,24H,2,6,8,11-12,15-16H2,1,3-5H3/t20?,21-,28-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate?
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate has a molecular weight of 405.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-cyclohexyl-4-phenylpent-4-enoate is sourced from PubChem (CID 11661407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).