[(2R,3R)-2-aminotetradecan-3-yl] octanoate

C22H45NO2 — CID 146684441

IUPAC[(2R,3R)-2-aminotetradecan-3-yl] octanoate
SMILESCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)N
InChIInChI=1S/C22H45NO2/c1-4-6-8-10-11-12-13-15-16-18-21(20(3)23)25-22(24)19-17-14-9-7-5-2/h20-21H,4-19,23H2,1-3H3/t20-,21-/m1/s1
InChIKeyHIZRCTJPVPAVPM-NHCUHLMSSA-N
MW355.61 g/mol
LogP6.53
Rot. Bonds18

About [(2R,3R)-2-aminotetradecan-3-yl] octanoate

[(2R,3R)-2-aminotetradecan-3-yl] octanoate (PubChem CID 146684441) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is [(2R,3R)-2-aminotetradecan-3-yl] octanoate.

Molecular Properties

Compound Name[(2R,3R)-2-aminotetradecan-3-yl] octanoate
PubChem CID146684441
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name[(2R,3R)-2-aminotetradecan-3-yl] octanoate
SMILESCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)N
InChIInChI=1S/C22H45NO2/c1-4-6-8-10-11-12-13-15-16-18-21(20(3)23)25-22(24)19-17-14-9-7-5-2/h20-21H,4-19,23H2,1-3H3/t20-,21-/m1/s1
InChIKeyHIZRCTJPVPAVPM-NHCUHLMSSA-N
XLogP6.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.53
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-aminotetradecan-3-yl] octanoate?
The IUPAC name of [(2R,3R)-2-aminotetradecan-3-yl] octanoate (CID 146684441) is [(2R,3R)-2-aminotetradecan-3-yl] octanoate.
What is the SMILES notation for [(2R,3R)-2-aminotetradecan-3-yl] octanoate?
The canonical SMILES for [(2R,3R)-2-aminotetradecan-3-yl] octanoate is CCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)N.
What is the InChIKey of [(2R,3R)-2-aminotetradecan-3-yl] octanoate?
The InChIKey is HIZRCTJPVPAVPM-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H45NO2/c1-4-6-8-10-11-12-13-15-16-18-21(20(3)23)25-22(24)19-17-14-9-7-5-2/h20-21H,4-19,23H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of [(2R,3R)-2-aminotetradecan-3-yl] octanoate?
[(2R,3R)-2-aminotetradecan-3-yl] octanoate has a molecular weight of 355.61 g/mol, XLogP of 6.53, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-aminotetradecan-3-yl] octanoate is sourced from PubChem (CID 146684441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).