2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid

C8H14N2O4 — CID 154468824

IUPAC2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid
SMILESCC(N)/C=C\C(N)C(=O)OCC(=O)O
InChIInChI=1S/C8H14N2O4/c1-5(9)2-3-6(10)8(13)14-4-7(11)12/h2-3,5-6H,4,9-10H2,1H3,(H,11,12)/b3-2-
InChIKeyYFKCSSAVVMLKLS-IHWYPQMZSA-N
MW202.21 g/mol
LogP-1.16
Rot. Bonds5

About 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid

2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid (PubChem CID 154468824) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid
PubChem CID154468824
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid
SMILESCC(N)/C=C\C(N)C(=O)OCC(=O)O
InChIInChI=1S/C8H14N2O4/c1-5(9)2-3-6(10)8(13)14-4-7(11)12/h2-3,5-6H,4,9-10H2,1H3,(H,11,12)/b3-2-
InChIKeyYFKCSSAVVMLKLS-IHWYPQMZSA-N
XLogP-1.16
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid?
The IUPAC name of 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid (CID 154468824) is 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid?
The canonical SMILES for 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid is CC(N)/C=C\C(N)C(=O)OCC(=O)O.
What is the InChIKey of 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid?
The InChIKey is YFKCSSAVVMLKLS-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-5(9)2-3-6(10)8(13)14-4-7(11)12/h2-3,5-6H,4,9-10H2,1H3,(H,11,12)/b3-2-.
What are the key properties of 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid?
2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid has a molecular weight of 202.21 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid is sourced from PubChem (CID 154468824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).