6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid

C36H70N2O5 — CID 137374127

IUPAC6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C36H70N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-32(31-34(39)38-33(36(41)42)28-25-26-30-37)43-35(40)29-24-22-20-18-16-14-12-10-8-6-4-2/h32-33H,3-31,37H2,1-2H3,(H,38,39)(H,41,42)
InChIKeyKXSOIYZLDANCPG-UHFFFAOYSA-N
MW610.97 g/mol
LogP9.39
Rot. Bonds33

About 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid

6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid (PubChem CID 137374127) has the molecular formula C36H70N2O5 and a molecular weight of 610.97 g/mol. Its IUPAC name is 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid
PubChem CID137374127
Molecular FormulaC36H70N2O5
Molecular Weight610.97 g/mol
Exact Mass610.53
IUPAC Name6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C36H70N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-32(31-34(39)38-33(36(41)42)28-25-26-30-37)43-35(40)29-24-22-20-18-16-14-12-10-8-6-4-2/h32-33H,3-31,37H2,1-2H3,(H,38,39)(H,41,42)
InChIKeyKXSOIYZLDANCPG-UHFFFAOYSA-N
XLogP9.39
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.97
LogP ≤ 59.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
CID 54512274
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid
CID 164500819
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid?
The IUPAC name of 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid (CID 137374127) is 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid.
What is the SMILES notation for 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid?
The canonical SMILES for 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid?
The InChIKey is KXSOIYZLDANCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-32(31-34(39)38-33(36(41)42)28-25-26-30-37)43-35(40)29-24-22-20-18-16-14-12-10-8-6-4-2/h32-33H,3-31,37H2,1-2H3,(H,38,39)(H,41,42).
What are the key properties of 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid?
6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid has a molecular weight of 610.97 g/mol, XLogP of 9.39, 33 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid is sourced from PubChem (CID 137374127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).