tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate

C24H43NO7 — CID 139749837

IUPACtert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
SMILESCCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)NC(COC(C)=O)COC(C)=O
InChIInChI=1S/C24H43NO7/c1-7-8-9-10-11-12-13-14-20(15-22(28)32-24(4,5)6)23(29)25-21(16-30-18(2)26)17-31-19(3)27/h20-21H,7-17H2,1-6H3,(H,25,29)/t20-/m1/s1
InChIKeyLFFOAZXTWABIOK-HXUWFJFHSA-N
MW457.61 g/mol
LogP4.09
Rot. Bonds16

About tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate

tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate (PubChem CID 139749837) has the molecular formula C24H43NO7 and a molecular weight of 457.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
PubChem CID139749837
Molecular FormulaC24H43NO7
Molecular Weight457.61 g/mol
Exact Mass457.30
IUPAC Nametert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
SMILESCCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)NC(COC(C)=O)COC(C)=O
InChIInChI=1S/C24H43NO7/c1-7-8-9-10-11-12-13-14-20(15-22(28)32-24(4,5)6)23(29)25-21(16-30-18(2)26)17-31-19(3)27/h20-21H,7-17H2,1-6H3,(H,25,29)/t20-/m1/s1
InChIKeyLFFOAZXTWABIOK-HXUWFJFHSA-N
XLogP4.09
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
CID 139749728
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
tert-butyl (3S)-3-aminodecanoate
CID 165357180
tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
CID 54412999
tert-butyl (3R)-3-[[(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]dodecanoate
CID 139749825
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
tert-butyl 3-methyloctanoate
CID 118562795
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
CID 139749878
[2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate
CID 139749849
[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate
CID 102154207

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate?
The IUPAC name of tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate (CID 139749837) is tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate.
What is the SMILES notation for tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate?
The canonical SMILES for tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate is CCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)NC(COC(C)=O)COC(C)=O.
What is the InChIKey of tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate?
The InChIKey is LFFOAZXTWABIOK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H43NO7/c1-7-8-9-10-11-12-13-14-20(15-22(28)32-24(4,5)6)23(29)25-21(16-30-18(2)26)17-31-19(3)27/h20-21H,7-17H2,1-6H3,(H,25,29)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate?
tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate has a molecular weight of 457.61 g/mol, XLogP of 4.09, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate is sourced from PubChem (CID 139749837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).