(2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid

C24H48N2O2 — CID 87313607

IUPAC(2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25/h9-10,23,26H,2-8,11-22,25H2,1H3,(H,27,28)/b10-9-/t23-/m0/s1
InChIKeyJPOXWYKHOLFVHO-AXKWSIDASA-N
MW396.66 g/mol
LogP6.20
Rot. Bonds22

About (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid

(2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid (PubChem CID 87313607) has the molecular formula C24H48N2O2 and a molecular weight of 396.66 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid
PubChem CID87313607
Molecular FormulaC24H48N2O2
Molecular Weight396.66 g/mol
Exact Mass396.37
IUPAC Name(2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25/h9-10,23,26H,2-8,11-22,25H2,1H3,(H,27,28)/b10-9-/t23-/m0/s1
InChIKeyJPOXWYKHOLFVHO-AXKWSIDASA-N
XLogP6.20
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 56.20
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-[[(Z)-octadec-9-enyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid (CID 87313607) is (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid is CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid?
The InChIKey is JPOXWYKHOLFVHO-AXKWSIDASA-N. The full InChI is InChI=1S/C24H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25/h9-10,23,26H,2-8,11-22,25H2,1H3,(H,27,28)/b10-9-/t23-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid has a molecular weight of 396.66 g/mol, XLogP of 6.20, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(Z)-octadec-9-enyl]amino]hexanoic acid is sourced from PubChem (CID 87313607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).