2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid

C11H17NO4 — CID 103925883

IUPAC2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid
SMILESCC=C/C=C/C(=O)NC(C)(COC)C(=O)O
InChIInChI=1S/C11H17NO4/c1-4-5-6-7-9(13)12-11(2,8-16-3)10(14)15/h4-7H,8H2,1-3H3,(H,12,13)(H,14,15)/b5-4?,7-6+
InChIKeyOAFLRBIBBWYGTG-VFABXPAXSA-N
MW227.26 g/mol
LogP0.72
Rot. Bonds6

About 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid

2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid (PubChem CID 103925883) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid
PubChem CID103925883
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid
SMILESCC=C/C=C/C(=O)NC(C)(COC)C(=O)O
InChIInChI=1S/C11H17NO4/c1-4-5-6-7-9(13)12-11(2,8-16-3)10(14)15/h4-7H,8H2,1-3H3,(H,12,13)(H,14,15)/b5-4?,7-6+
InChIKeyOAFLRBIBBWYGTG-VFABXPAXSA-N
XLogP0.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid (CID 103925883) is 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid is CC=C/C=C/C(=O)NC(C)(COC)C(=O)O.
What is the InChIKey of 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid?
The InChIKey is OAFLRBIBBWYGTG-VFABXPAXSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-5-6-7-9(13)12-11(2,8-16-3)10(14)15/h4-7H,8H2,1-3H3,(H,12,13)(H,14,15)/b5-4?,7-6+.
What are the key properties of 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid?
2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-hexa-2,4-dienoyl]amino]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 103925883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).