ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate

C26H53NO3S — CID 53253667

IUPACethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate
SMILESCCCCCCCCCCCCCCCCCC[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H53NO3S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(28)30-7-2)27-31(29)26(3,4)5/h24,27H,6-23H2,1-5H3/t24-,31-/m1/s1
InChIKeyXFURSMOWYHLRJC-WBBHLRKXSA-N
MW459.78 g/mol
LogP7.62
Rot. Bonds21

About ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate (PubChem CID 53253667) has the molecular formula C26H53NO3S and a molecular weight of 459.78 g/mol. Its IUPAC name is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate
PubChem CID53253667
Molecular FormulaC26H53NO3S
Molecular Weight459.78 g/mol
Exact Mass459.37
IUPAC Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate
SMILESCCCCCCCCCCCCCCCCCC[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C26H53NO3S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(28)30-7-2)27-31(29)26(3,4)5/h24,27H,6-23H2,1-5H3/t24-,31-/m1/s1
InChIKeyXFURSMOWYHLRJC-WBBHLRKXSA-N
XLogP7.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.78
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]pent-4-enoate
CID 125476863
ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate
CID 158137325
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-(2-methylpropylamino)nonanoate
CID 55224125
acetic acid;ethyl 2-methyldecanoate
CID 175237590
ethyl 2-(heptan-2-ylamino)butanoate
CID 64668767
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate?
The IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate (CID 53253667) is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate.
What is the SMILES notation for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate?
The canonical SMILES for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate is CCCCCCCCCCCCCCCCCC[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate?
The InChIKey is XFURSMOWYHLRJC-WBBHLRKXSA-N. The full InChI is InChI=1S/C26H53NO3S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(28)30-7-2)27-31(29)26(3,4)5/h24,27H,6-23H2,1-5H3/t24-,31-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate?
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate has a molecular weight of 459.78 g/mol, XLogP of 7.62, 21 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]icosanoate is sourced from PubChem (CID 53253667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).