(2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid

C26H50N2O3 — CID 54171173

IUPAC(2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C26H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h9-10,24H,2-8,11-23,27H2,1H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyOVDFTOKIGZPFJF-DEOSSOPVSA-N
MW438.70 g/mol
LogP6.50
Rot. Bonds23

About (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid

(2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid (PubChem CID 54171173) has the molecular formula C26H50N2O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid
PubChem CID54171173
Molecular FormulaC26H50N2O3
Molecular Weight438.70 g/mol
Exact Mass438.38
IUPAC Name(2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C26H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h9-10,24H,2-8,11-23,27H2,1H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyOVDFTOKIGZPFJF-DEOSSOPVSA-N
XLogP6.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid (CID 54171173) is (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid is CCCCCCCCC=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid?
The InChIKey is OVDFTOKIGZPFJF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h9-10,24H,2-8,11-23,27H2,1H3,(H,28,29)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid?
(2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid has a molecular weight of 438.70 g/mol, XLogP of 6.50, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(icos-11-enoylamino)hexanoic acid is sourced from PubChem (CID 54171173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).