3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate

C12H20N2O4 — CID 87636352

IUPAC3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate
SMILESC/C=C(\N)C(=O)OCCC(C)OC(=O)/C(N)=C/C
InChIInChI=1S/C12H20N2O4/c1-4-9(13)11(15)17-7-6-8(3)18-12(16)10(14)5-2/h4-5,8H,6-7,13-14H2,1-3H3/b9-4-,10-5-
InChIKeyNAXKNEUCRVAWOX-AVWDGMTFSA-N
MW256.30 g/mol
LogP0.58
Rot. Bonds6

About 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate

3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate (PubChem CID 87636352) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate.

Molecular Properties

Compound Name3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate
PubChem CID87636352
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate
SMILESC/C=C(\N)C(=O)OCCC(C)OC(=O)/C(N)=C/C
InChIInChI=1S/C12H20N2O4/c1-4-9(13)11(15)17-7-6-8(3)18-12(16)10(14)5-2/h4-5,8H,6-7,13-14H2,1-3H3/b9-4-,10-5-
InChIKeyNAXKNEUCRVAWOX-AVWDGMTFSA-N
XLogP0.58
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate?
The IUPAC name of 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate (CID 87636352) is 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate.
What is the SMILES notation for 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate?
The canonical SMILES for 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate is C/C=C(\N)C(=O)OCCC(C)OC(=O)/C(N)=C/C.
What is the InChIKey of 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate?
The InChIKey is NAXKNEUCRVAWOX-AVWDGMTFSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-9(13)11(15)17-7-6-8(3)18-12(16)10(14)5-2/h4-5,8H,6-7,13-14H2,1-3H3/b9-4-,10-5-.
What are the key properties of 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate?
3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-aminobut-2-enoyl]oxybutyl (Z)-2-aminobut-2-enoate is sourced from PubChem (CID 87636352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).