(E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid

C11H20N2O2 — CID 91443581

IUPAC(E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid
SMILESCCC(=C\C(N)C(=O)O)/N=C/C(C)CC
InChIInChI=1S/C11H20N2O2/c1-4-8(3)7-13-9(5-2)6-10(12)11(14)15/h6-8,10H,4-5,12H2,1-3H3,(H,14,15)/b9-6+,13-7+
InChIKeyNOFCJBBMFOAVFP-KTKDNUBYSA-N
MW212.29 g/mol
LogP1.81
Rot. Bonds6

About (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid

(E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid (PubChem CID 91443581) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid
PubChem CID91443581
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid
SMILESCCC(=C\C(N)C(=O)O)/N=C/C(C)CC
InChIInChI=1S/C11H20N2O2/c1-4-8(3)7-13-9(5-2)6-10(12)11(14)15/h6-8,10H,4-5,12H2,1-3H3,(H,14,15)/b9-6+,13-7+
InChIKeyNOFCJBBMFOAVFP-KTKDNUBYSA-N
XLogP1.81
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid?
The IUPAC name of (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid (CID 91443581) is (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid.
What is the SMILES notation for (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid?
The canonical SMILES for (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid is CCC(=C\C(N)C(=O)O)/N=C/C(C)CC.
What is the InChIKey of (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid?
The InChIKey is NOFCJBBMFOAVFP-KTKDNUBYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-4-8(3)7-13-9(5-2)6-10(12)11(14)15/h6-8,10H,4-5,12H2,1-3H3,(H,14,15)/b9-6+,13-7+.
What are the key properties of (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid?
(E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-4-(2-methylbutylideneamino)hex-3-enoic acid is sourced from PubChem (CID 91443581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).