2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid

C10H14N2O4 — CID 107433897

IUPAC2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid
SMILESCC=CC=CC(=O)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-3-4-5-9(14)12(6-8(11)13)7-10(15)16/h2-5H,6-7H2,1H3,(H2,11,13)(H,15,16)
InChIKeyQATDPSJXZMFBPK-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.48
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid

2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid (PubChem CID 107433897) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid
PubChem CID107433897
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid
SMILESCC=CC=CC(=O)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-3-4-5-9(14)12(6-8(11)13)7-10(15)16/h2-5H,6-7H2,1H3,(H2,11,13)(H,15,16)
InChIKeyQATDPSJXZMFBPK-UHFFFAOYSA-N
XLogP-0.48
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.48
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-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid (CID 107433897) is 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid is CC=CC=CC(=O)N(CC(N)=O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid?
The InChIKey is QATDPSJXZMFBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-3-4-5-9(14)12(6-8(11)13)7-10(15)16/h2-5H,6-7H2,1H3,(H2,11,13)(H,15,16).
What are the key properties of 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid?
2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid has a molecular weight of 226.23 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid is sourced from PubChem (CID 107433897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).