(2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid

C15H25NO4 — CID 134822212

IUPAC(2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid
SMILESCC(C)=CCC/C(C)=C/CN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+/t13-/m0/s1
InChIKeyWRAUYKHQSOIVEN-SRXBQZRASA-N
MW283.37 g/mol
LogP2.59
Rot. Bonds10

About (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid

(2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid (PubChem CID 134822212) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid
PubChem CID134822212
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid
SMILESCC(C)=CCC/C(C)=C/CN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+/t13-/m0/s1
InChIKeyWRAUYKHQSOIVEN-SRXBQZRASA-N
XLogP2.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid (CID 134822212) is (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid is CC(C)=CCC/C(C)=C/CN[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid?
The InChIKey is WRAUYKHQSOIVEN-SRXBQZRASA-N. The full InChI is InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+/t13-/m0/s1.
What are the key properties of (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid?
(2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid has a molecular weight of 283.37 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic acid is sourced from PubChem (CID 134822212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).