[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate

C41H82N2O5 — CID 59164011

IUPAC[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@](C)(COC(=O)NCCCCCCCCCCCCCCCCC)NO
InChIInChI=1S/C41H82N2O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-39(44)47-37-41(3,43-46)38-48-40(45)42-36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h43,46H,4-38H2,1-3H3,(H,42,45)/t41-/m0/s1
InChIKeyGOKCUUIJAVYBES-RWYGWLOXSA-N
MW683.12 g/mol
LogP12.52
Rot. Bonds38

About [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate

[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate (PubChem CID 59164011) has the molecular formula C41H82N2O5 and a molecular weight of 683.12 g/mol. Its IUPAC name is [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate
PubChem CID59164011
Molecular FormulaC41H82N2O5
Molecular Weight683.12 g/mol
Exact Mass682.62
IUPAC Name[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@](C)(COC(=O)NCCCCCCCCCCCCCCCCC)NO
InChIInChI=1S/C41H82N2O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-39(44)47-37-41(3,43-46)38-48-40(45)42-36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h43,46H,4-38H2,1-3H3,(H,42,45)/t41-/m0/s1
InChIKeyGOKCUUIJAVYBES-RWYGWLOXSA-N
XLogP12.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.12
LogP ≤ 512.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723
butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716734
[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate
CID 156510660
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate?
The IUPAC name of [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate (CID 59164011) is [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate.
What is the SMILES notation for [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate?
The canonical SMILES for [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@@](C)(COC(=O)NCCCCCCCCCCCCCCCCC)NO.
What is the InChIKey of [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate?
The InChIKey is GOKCUUIJAVYBES-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H82N2O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-39(44)47-37-41(3,43-46)38-48-40(45)42-36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h43,46H,4-38H2,1-3H3,(H,42,45)/t41-/m0/s1.
What are the key properties of [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate?
[(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate has a molecular weight of 683.12 g/mol, XLogP of 12.52, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(heptadecylcarbamoyloxy)-2-(hydroxyamino)-2-methylpropyl] nonadecanoate is sourced from PubChem (CID 59164011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).