O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate

C29H56N2O5S — CID 87831637

IUPACO-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=S)OC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C29H56N2O5S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(37)34-24(22-30-26(32)35-28(2,3)4)23-31-27(33)36-29(5,6)7/h24H,8-23H2,1-7H3,(H,30,32)(H,31,33)
InChIKeyWUMBJEWPAGNARX-UHFFFAOYSA-N
MW544.84 g/mol
LogP8.23
Rot. Bonds19

About O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate

O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate (PubChem CID 87831637) has the molecular formula C29H56N2O5S and a molecular weight of 544.84 g/mol. Its IUPAC name is O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate.

Molecular Properties

Compound NameO-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate
PubChem CID87831637
Molecular FormulaC29H56N2O5S
Molecular Weight544.84 g/mol
Exact Mass544.39
IUPAC NameO-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=S)OC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C29H56N2O5S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(37)34-24(22-30-26(32)35-28(2,3)4)23-31-27(33)36-29(5,6)7/h24H,8-23H2,1-7H3,(H,30,32)(H,31,33)
InChIKeyWUMBJEWPAGNARX-UHFFFAOYSA-N
XLogP8.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.84
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-octadec-9-enoyl]oxypropanoic acid
CID 88863372
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-octadec-9-enoyloxypropanoic acid
CID 123223853
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 164551917
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate
CID 134242426

Frequently Asked Questions

What is the IUPAC name of O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate?
The IUPAC name of O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate (CID 87831637) is O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate.
What is the SMILES notation for O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate?
The canonical SMILES for O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate is CCCCCCCCCCCCCCCC(=S)OC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C.
What is the InChIKey of O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate?
The InChIKey is WUMBJEWPAGNARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N2O5S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(37)34-24(22-30-26(32)35-28(2,3)4)23-31-27(33)36-29(5,6)7/h24H,8-23H2,1-7H3,(H,30,32)(H,31,33).
What are the key properties of O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate?
O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate has a molecular weight of 544.84 g/mol, XLogP of 8.23, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate is sourced from PubChem (CID 87831637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).