(E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid

C10H16N2O3 — CID 135141147

IUPAC(E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid
SMILESC/C=C(N)\C(=C/C)C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-6(7(11)4-2)9(13)5-8(12)10(14)15/h3-4,8H,5,11-12H2,1-2H3,(H,14,15)/b6-3+,7-4+/t8-/m0/s1
InChIKeyHIBKNBBQTSACFF-IWVWMZTASA-N
MW212.25 g/mol
LogP0.17
Rot. Bonds5

About (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid

(E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid (PubChem CID 135141147) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid.

Molecular Properties

Compound Name(E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid
PubChem CID135141147
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid
SMILESC/C=C(N)\C(=C/C)C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-6(7(11)4-2)9(13)5-8(12)10(14)15/h3-4,8H,5,11-12H2,1-2H3,(H,14,15)/b6-3+,7-4+/t8-/m0/s1
InChIKeyHIBKNBBQTSACFF-IWVWMZTASA-N
XLogP0.17
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid?
The IUPAC name of (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid (CID 135141147) is (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid.
What is the SMILES notation for (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid?
The canonical SMILES for (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid is C/C=C(N)\C(=C/C)C(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid?
The InChIKey is HIBKNBBQTSACFF-IWVWMZTASA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-6(7(11)4-2)9(13)5-8(12)10(14)15/h3-4,8H,5,11-12H2,1-2H3,(H,14,15)/b6-3+,7-4+/t8-/m0/s1.
What are the key properties of (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid?
(E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid is sourced from PubChem (CID 135141147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).