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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2,5-diaminohex-3-enoate
CID 154468821
1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate
CID 154468834
2-[2-(2-hydroxypropanoyloxy)acetyl]oxyacetic acid
CID 59117352
2-(2-hydroxypropanoyloxy)acetic acid;2-oxopropyl 2-hydroxypropanoate
CID 160871325
(E)-5-methylhex-3-en-2-amine
CID 103668442
2-(2-methylpropanoylamino)oxyacetic acid
CID 60668072
(E,4S)-4-aminopent-2-enoic acid;hydrochloride
CID 87478864
2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid
CID 88551584
methyl (E,2S,5S)-5-amino-2-methoxyhex-3-enoate
CID 10773554
(4-cyanophenyl) (Z)-2,5-diaminohex-3-enoate
CID 147619294
bis(2-acetyloxyacetic acid);palladium
CID 156697217
3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid
CID 162206805

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).