2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid

C10H16N2O4 — CID 123457439

IUPAC2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid
SMILESC=CC(=CC)C(O)C(N)C(=O)NCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-6(4-2)9(15)8(11)10(16)12-5-7(13)14/h3-4,8-9,15H,1,5,11H2,2H3,(H,12,16)(H,13,14)
InChIKeyLRGVFYJJVFOPSG-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.99
Rot. Bonds6

About 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid

2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid (PubChem CID 123457439) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid
PubChem CID123457439
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid
SMILESC=CC(=CC)C(O)C(N)C(=O)NCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-6(4-2)9(15)8(11)10(16)12-5-7(13)14/h3-4,8-9,15H,1,5,11H2,2H3,(H,12,16)(H,13,14)
InChIKeyLRGVFYJJVFOPSG-UHFFFAOYSA-N
XLogP-0.99
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid (CID 123457439) is 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid is C=CC(=CC)C(O)C(N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid?
The InChIKey is LRGVFYJJVFOPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-6(4-2)9(15)8(11)10(16)12-5-7(13)14/h3-4,8-9,15H,1,5,11H2,2H3,(H,12,16)(H,13,14).
What are the key properties of 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid?
2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid has a molecular weight of 228.25 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-ethenyl-3-hydroxyhex-4-enoyl)amino]acetic acid is sourced from PubChem (CID 123457439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).