(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid

C26H50N2O4 — CID 146471914

IUPAC(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
SMILESCCCCCCCCCCC(C(=O)CCCCCCC)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C26H50N2O4/c1-3-5-7-9-10-11-13-14-18-22(24(29)20-15-12-8-6-4-2)25(30)28-21-17-16-19-23(27)26(31)32/h22-23H,3-21,27H2,1-2H3,(H,28,30)(H,31,32)/t22?,23-/m0/s1
InChIKeyYBPIHPPDVHXZAO-WCSIJFPASA-N
MW454.70 g/mol
LogP5.76
Rot. Bonds23

About (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid

(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid (PubChem CID 146471914) has the molecular formula C26H50N2O4 and a molecular weight of 454.70 g/mol. Its IUPAC name is (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
PubChem CID146471914
Molecular FormulaC26H50N2O4
Molecular Weight454.70 g/mol
Exact Mass454.38
IUPAC Name(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
SMILESCCCCCCCCCCC(C(=O)CCCCCCC)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C26H50N2O4/c1-3-5-7-9-10-11-13-14-18-22(24(29)20-15-12-8-6-4-2)25(30)28-21-17-16-19-23(27)26(31)32/h22-23H,3-21,27H2,1-2H3,(H,28,30)(H,31,32)/t22?,23-/m0/s1
InChIKeyYBPIHPPDVHXZAO-WCSIJFPASA-N
XLogP5.76
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid
CID 163282073
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid (CID 146471914) is (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid is CCCCCCCCCCC(C(=O)CCCCCCC)C(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid?
The InChIKey is YBPIHPPDVHXZAO-WCSIJFPASA-N. The full InChI is InChI=1S/C26H50N2O4/c1-3-5-7-9-10-11-13-14-18-22(24(29)20-15-12-8-6-4-2)25(30)28-21-17-16-19-23(27)26(31)32/h22-23H,3-21,27H2,1-2H3,(H,28,30)(H,31,32)/t22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid?
(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid has a molecular weight of 454.70 g/mol, XLogP of 5.76, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid is sourced from PubChem (CID 146471914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).