2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid

C24H47NO4 — CID 146684439

IUPAC2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid
SMILESCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)NCC(=O)O
InChIInChI=1S/C24H47NO4/c1-4-6-8-10-11-12-13-15-16-18-22(21(3)25-20-23(26)27)29-24(28)19-17-14-9-7-5-2/h21-22,25H,4-20H2,1-3H3,(H,26,27)/t21-,22-/m1/s1
InChIKeyAPRNIWNRXVDZQP-FGZHOGPDSA-N
MW413.64 g/mol
LogP6.24
Rot. Bonds21

About 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid

2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid (PubChem CID 146684439) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid
PubChem CID146684439
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Name2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid
SMILESCCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)NCC(=O)O
InChIInChI=1S/C24H47NO4/c1-4-6-8-10-11-12-13-15-16-18-22(21(3)25-20-23(26)27)29-24(28)19-17-14-9-7-5-2/h21-22,25H,4-20H2,1-3H3,(H,26,27)/t21-,22-/m1/s1
InChIKeyAPRNIWNRXVDZQP-FGZHOGPDSA-N
XLogP6.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-6-(13-oxotetradecyl)piperidin-3-YL acetate, (2R,3R,6S)-
CID 10474155
Ceramide NS Dilaurate
CID 73425527
(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione
CID 15885025
[(2R,3R,6S)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
CID 145991229
Dodecyl 2-(dodecanoylamino)-3-hydroxypropanoate
CID 44315295
Ethyl 2-(1-hydroxyhexadecan-2-ylamino)acetate
CID 44321599
2-(Butylamino)hexadecanoic acid
CID 44420178
[(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
CID 11024260
[2-Methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
CID 85370760
CID 146684440
CID 146684440
(2-Hydroxyethyl)(2-(stearoyloxy)ethyl)ammonium acetate
CID 44152024
N-lauroyl serine lauryl ester
CID 10411716

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid (CID 146684439) is 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid is CCCCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)NCC(=O)O.
What is the InChIKey of 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid?
The InChIKey is APRNIWNRXVDZQP-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H47NO4/c1-4-6-8-10-11-12-13-15-16-18-22(21(3)25-20-23(26)27)29-24(28)19-17-14-9-7-5-2/h21-22,25H,4-20H2,1-3H3,(H,26,27)/t21-,22-/m1/s1.
What are the key properties of 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid?
2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid has a molecular weight of 413.64 g/mol, XLogP of 6.24, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-3-octanoyloxytetradecan-2-yl]amino]acetic acid is sourced from PubChem (CID 146684439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).