[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate

C29H53NO8 — CID 102154207

IUPAC[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate
SMILESCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H53NO8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26(36-23(3)32)27(37-24(4)33)25(21-35-22(2)31)30-28(34)38-29(5,6)7/h25-27H,8-21H2,1-7H3,(H,30,34)/t25-,26-,27+/m0/s1
InChIKeyMGXVCPMFHDXVMZ-GMQQYTKMSA-N
MW543.74 g/mol
LogP6.40
Rot. Bonds20

About [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate

[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate (PubChem CID 102154207) has the molecular formula C29H53NO8 and a molecular weight of 543.74 g/mol. Its IUPAC name is [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate
PubChem CID102154207
Molecular FormulaC29H53NO8
Molecular Weight543.74 g/mol
Exact Mass543.38
IUPAC Name[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate
SMILESCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H53NO8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26(36-23(3)32)27(37-24(4)33)25(21-35-22(2)31)30-28(34)38-29(5,6)7/h25-27H,8-21H2,1-7H3,(H,30,34)/t25-,26-,27+/m0/s1
InChIKeyMGXVCPMFHDXVMZ-GMQQYTKMSA-N
XLogP6.40
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
CID 10842966
[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate
CID 101222451
[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate
CID 99651045
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
CID 139749728
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
CID 139749837
(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
CID 74051984
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate?
The IUPAC name of [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate (CID 102154207) is [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate.
What is the SMILES notation for [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate?
The canonical SMILES for [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate is CCCCCCCCCCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate?
The InChIKey is MGXVCPMFHDXVMZ-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H53NO8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26(36-23(3)32)27(37-24(4)33)25(21-35-22(2)31)30-28(34)38-29(5,6)7/h25-27H,8-21H2,1-7H3,(H,30,34)/t25-,26-,27+/m0/s1.
What are the key properties of [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate?
[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate has a molecular weight of 543.74 g/mol, XLogP of 6.40, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate is sourced from PubChem (CID 102154207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).