2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid

C12H17NO3 — CID 43163025

IUPAC2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid
SMILESC/C=C/C=C/C(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C12H17NO3/c1-3-4-5-6-10(14)13-12(2,11(15)16)9-7-8-9/h3-6,9H,7-8H2,1-2H3,(H,13,14)(H,15,16)/b4-3+,6-5+
InChIKeyWZGSHFFIGXBEPU-VNKDHWASSA-N
MW223.27 g/mol
LogP1.49
Rot. Bonds5

About 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid

2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid (PubChem CID 43163025) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid
PubChem CID43163025
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid
SMILESC/C=C/C=C/C(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C12H17NO3/c1-3-4-5-6-10(14)13-12(2,11(15)16)9-7-8-9/h3-6,9H,7-8H2,1-2H3,(H,13,14)(H,15,16)/b4-3+,6-5+
InChIKeyWZGSHFFIGXBEPU-VNKDHWASSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid (CID 43163025) is 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid is C/C=C/C=C/C(=O)NC(C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid?
The InChIKey is WZGSHFFIGXBEPU-VNKDHWASSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-4-5-6-10(14)13-12(2,11(15)16)9-7-8-9/h3-6,9H,7-8H2,1-2H3,(H,13,14)(H,15,16)/b4-3+,6-5+.
What are the key properties of 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid?
2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]propanoic acid is sourced from PubChem (CID 43163025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).