2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate

C31H60N2O5 — CID 176872784

IUPAC2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)C(C)N
InChIInChI=1S/C31H60N2O5/c1-4-6-8-10-12-14-16-18-20-22-29(34)37-26-24-33(31(36)28(3)32)25-27-38-30(35)23-21-19-17-15-13-11-9-7-5-2/h28H,4-27,32H2,1-3H3
InChIKeyQOHQWWPJMLPNNN-UHFFFAOYSA-N
MW540.83 g/mol
LogP7.09
Rot. Bonds27

About 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate

2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate (PubChem CID 176872784) has the molecular formula C31H60N2O5 and a molecular weight of 540.83 g/mol. Its IUPAC name is 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate.

Molecular Properties

Compound Name2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
PubChem CID176872784
Molecular FormulaC31H60N2O5
Molecular Weight540.83 g/mol
Exact Mass540.45
IUPAC Name2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)C(C)N
InChIInChI=1S/C31H60N2O5/c1-4-6-8-10-12-14-16-18-20-22-29(34)37-26-24-33(31(36)28(3)32)25-27-38-30(35)23-21-19-17-15-13-11-9-7-5-2/h28H,4-27,32H2,1-3H3
InChIKeyQOHQWWPJMLPNNN-UHFFFAOYSA-N
XLogP7.09
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate 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

2-amino-N,N-dihexylpropanamide
CID 54872127
2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007
2-[methyl(2-methylpropanoyl)amino]ethyl nonanoate
CID 162060227
2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate
CID 176872774
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride
CID 87147374
3-methylpentyl dodecanoate
CID 102295141
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441
docosyl docosanoate;docosyl octadecanoate
CID 175861310

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The IUPAC name of 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate (CID 176872784) is 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate.
What is the SMILES notation for 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The canonical SMILES for 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)C(=O)C(C)N.
What is the InChIKey of 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
The InChIKey is QOHQWWPJMLPNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N2O5/c1-4-6-8-10-12-14-16-18-20-22-29(34)37-26-24-33(31(36)28(3)32)25-27-38-30(35)23-21-19-17-15-13-11-9-7-5-2/h28H,4-27,32H2,1-3H3.
What are the key properties of 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate?
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate has a molecular weight of 540.83 g/mol, XLogP of 7.09, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate is sourced from PubChem (CID 176872784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).