(2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid

C24H44N2O3 — CID 134817666

IUPAC(2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h6-7,9-10,22H,2-5,8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-/t22-/m0/s1
InChIKeyCJWQSSUDVUQDSL-KDTZXJSHSA-N
MW408.63 g/mol
LogP5.50
Rot. Bonds20

About (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid (PubChem CID 134817666) has the molecular formula C24H44N2O3 and a molecular weight of 408.63 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid
PubChem CID134817666
Molecular FormulaC24H44N2O3
Molecular Weight408.63 g/mol
Exact Mass408.34
IUPAC Name(2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h6-7,9-10,22H,2-5,8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-/t22-/m0/s1
InChIKeyCJWQSSUDVUQDSL-KDTZXJSHSA-N
XLogP5.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.50
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-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid (CID 134817666) is (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid?
The InChIKey is CJWQSSUDVUQDSL-KDTZXJSHSA-N. The full InChI is InChI=1S/C24H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h6-7,9-10,22H,2-5,8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-/t22-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid has a molecular weight of 408.63 g/mol, XLogP of 5.50, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid is sourced from PubChem (CID 134817666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).