tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

C34H64Cl3NO5S — CID 10484919

IUPACtert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCSC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C34H64Cl3NO5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41-26-27-44-28-30(31(39)43-33(2,3)4)38-32(40)42-29-34(35,36)37/h30H,5-29H2,1-4H3,(H,38,40)/t30-/m0/s1
InChIKeyBVBIKGQJWKZPHW-PMERELPUSA-N
MW705.31 g/mol
LogP11.36
Rot. Bonds29

About tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 10484919) has the molecular formula C34H64Cl3NO5S and a molecular weight of 705.31 g/mol. Its IUPAC name is tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
PubChem CID10484919
Molecular FormulaC34H64Cl3NO5S
Molecular Weight705.31 g/mol
Exact Mass703.36
IUPAC Nametert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCSC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C34H64Cl3NO5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41-26-27-44-28-30(31(39)43-33(2,3)4)38-32(40)42-29-34(35,36)37/h30H,5-29H2,1-4H3,(H,38,40)/t30-/m0/s1
InChIKeyBVBIKGQJWKZPHW-PMERELPUSA-N
XLogP11.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.31
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-3-(3-hydroxypropylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 10454255
[2-(hexadecanoyloxymethyl)-3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(2,2,2-trichloroethoxycarbonylamino)propyl]sulfanylpropyl] hexadecanoate
CID 10463505
(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid
CID 56622923
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate
CID 90146135
tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 86678275
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
CID 91729816
benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154640258
2-[3-[[1-methoxy-3-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl dodecanoate
CID 123467370
2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate
CID 118524210

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 10484919) is tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCCCCCCCOCCSC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The InChIKey is BVBIKGQJWKZPHW-PMERELPUSA-N. The full InChI is InChI=1S/C34H64Cl3NO5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41-26-27-44-28-30(31(39)43-33(2,3)4)38-32(40)42-29-34(35,36)37/h30H,5-29H2,1-4H3,(H,38,40)/t30-/m0/s1.
What are the key properties of tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate has a molecular weight of 705.31 g/mol, XLogP of 11.36, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-(2-docosoxyethylsulfanyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 10484919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).