[(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate

C25H49NO4 — CID 146684440

IUPAC[(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate
SMILESCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)NCC(=O)OC
InChIInChI=1S/C25H49NO4/c1-5-7-9-11-12-13-14-16-17-19-23(22(3)26-21-25(28)29-4)30-24(27)20-18-15-10-8-6-2/h22-23,26H,5-21H2,1-4H3/t22-,23-/m1/s1
InChIKeyBWGWZJJMWHXVEU-DHIUTWEWSA-N
MW427.67 g/mol
LogP6.33
Rot. Bonds21

About [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate

[(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate (PubChem CID 146684440) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate
PubChem CID146684440
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name[(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate
SMILESCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)NCC(=O)OC
InChIInChI=1S/C25H49NO4/c1-5-7-9-11-12-13-14-16-17-19-23(22(3)26-21-25(28)29-4)30-24(27)20-18-15-10-8-6-2/h22-23,26H,5-21H2,1-4H3/t22-,23-/m1/s1
InChIKeyBWGWZJJMWHXVEU-DHIUTWEWSA-N
XLogP6.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate?
The IUPAC name of [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate (CID 146684440) is [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate.
What is the SMILES notation for [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate?
The canonical SMILES for [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate is CCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)NCC(=O)OC.
What is the InChIKey of [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate?
The InChIKey is BWGWZJJMWHXVEU-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H49NO4/c1-5-7-9-11-12-13-14-16-17-19-23(22(3)26-21-25(28)29-4)30-24(27)20-18-15-10-8-6-2/h22-23,26H,5-21H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate?
[(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate has a molecular weight of 427.67 g/mol, XLogP of 6.33, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2-methoxy-2-oxoethyl)amino]tetradecan-3-yl] octanoate is sourced from PubChem (CID 146684440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).