ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate

C16H30ClNO4S — CID 177493088

IUPACethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate
SMILESCCOC(=O)[C@H](C)/C=C(\Cl)[C@H](CC(C)C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H30ClNO4S/c1-8-22-15(19)12(4)10-13(17)14(9-11(2)3)18-23(20,21)16(5,6)7/h10-12,14,18H,8-9H2,1-7H3/b13-10-/t12-,14+/m1/s1
InChIKeyXVSNFKBIDVEBSY-QOUCBHDVSA-N
MW367.94 g/mol
LogP3.44
Rot. Bonds8

About ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate

ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate (PubChem CID 177493088) has the molecular formula C16H30ClNO4S and a molecular weight of 367.94 g/mol. Its IUPAC name is ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate.

Molecular Properties

Compound Nameethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate
PubChem CID177493088
Molecular FormulaC16H30ClNO4S
Molecular Weight367.94 g/mol
Exact Mass367.16
IUPAC Nameethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate
SMILESCCOC(=O)[C@H](C)/C=C(\Cl)[C@H](CC(C)C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H30ClNO4S/c1-8-22-15(19)12(4)10-13(17)14(9-11(2)3)18-23(20,21)16(5,6)7/h10-12,14,18H,8-9H2,1-7H3/b13-10-/t12-,14+/m1/s1
InChIKeyXVSNFKBIDVEBSY-QOUCBHDVSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.94
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate with MolForge

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Related Compounds

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CID 163488373
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ethyl (2S)-2-formamido-4-methylpentanoate
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2-methyl-N-[(2S)-4-methylpentan-2-yl]propane-2-sulfonamide
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methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanoate
CID 53315637
ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate
CID 11349548
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
methyl 2-(2-methoxyethylsulfonylamino)-4-methylpentanoate
CID 55014263
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate?
The IUPAC name of ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate (CID 177493088) is ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate.
What is the SMILES notation for ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate?
The canonical SMILES for ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate is CCOC(=O)[C@H](C)/C=C(\Cl)[C@H](CC(C)C)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate?
The InChIKey is XVSNFKBIDVEBSY-QOUCBHDVSA-N. The full InChI is InChI=1S/C16H30ClNO4S/c1-8-22-15(19)12(4)10-13(17)14(9-11(2)3)18-23(20,21)16(5,6)7/h10-12,14,18H,8-9H2,1-7H3/b13-10-/t12-,14+/m1/s1.
What are the key properties of ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate?
ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate has a molecular weight of 367.94 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2R,5S)-5-(tert-butylsulfonylamino)-4-chloro-2,7-dimethyloct-3-enoate is sourced from PubChem (CID 177493088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).