[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate

C23H45NO3 — CID 98093238

IUPAC[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](C)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C23H45NO3/c1-8-9-10-11-12-13-14-15-16-17-20(25)27-19(2)21(26)24-23(6,7)18-22(3,4)5/h19H,8-18H2,1-7H3,(H,24,26)/t19-/m1/s1
InChIKeyNEDCSNDIXOFJGV-LJQANCHMSA-N
MW383.62 g/mol
LogP6.17
Rot. Bonds14

About [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate

[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate (PubChem CID 98093238) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate
PubChem CID98093238
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Name[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](C)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C23H45NO3/c1-8-9-10-11-12-13-14-15-16-17-20(25)27-19(2)21(26)24-23(6,7)18-22(3,4)5/h19H,8-18H2,1-7H3,(H,24,26)/t19-/m1/s1
InChIKeyNEDCSNDIXOFJGV-LJQANCHMSA-N
XLogP6.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87913841
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
CID 172683559
CID 172683559
(1-hydroxy-2,2-dimethylpropyl) octanoate
CID 141028635
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate (CID 98093238) is [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](C)C(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate?
The InChIKey is NEDCSNDIXOFJGV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H45NO3/c1-8-9-10-11-12-13-14-15-16-17-20(25)27-19(2)21(26)24-23(6,7)18-22(3,4)5/h19H,8-18H2,1-7H3,(H,24,26)/t19-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate?
[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate has a molecular weight of 383.62 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate is sourced from PubChem (CID 98093238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).