(Z)-3,4-bis(methylamino)but-2-enoic acid

C6H12N2O2 — CID 19982306

IUPAC(Z)-3,4-bis(methylamino)but-2-enoic acid
SMILESCNC/C(=C/C(=O)O)NC
InChIInChI=1S/C6H12N2O2/c1-7-4-5(8-2)3-6(9)10/h3,7-8H,4H2,1-2H3,(H,9,10)/b5-3-
InChIKeyWJAMAZFUAIOKGO-HYXAFXHYSA-N
MW144.17 g/mol
LogP-0.61
Rot. Bonds4

About (Z)-3,4-bis(methylamino)but-2-enoic acid

(Z)-3,4-bis(methylamino)but-2-enoic acid (PubChem CID 19982306) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is (Z)-3,4-bis(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3,4-bis(methylamino)but-2-enoic acid
PubChem CID19982306
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name(Z)-3,4-bis(methylamino)but-2-enoic acid
SMILESCNC/C(=C/C(=O)O)NC
InChIInChI=1S/C6H12N2O2/c1-7-4-5(8-2)3-6(9)10/h3,7-8H,4H2,1-2H3,(H,9,10)/b5-3-
InChIKeyWJAMAZFUAIOKGO-HYXAFXHYSA-N
XLogP-0.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-bis(methylamino)but-2-enoic acid?
The IUPAC name of (Z)-3,4-bis(methylamino)but-2-enoic acid (CID 19982306) is (Z)-3,4-bis(methylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-3,4-bis(methylamino)but-2-enoic acid?
The canonical SMILES for (Z)-3,4-bis(methylamino)but-2-enoic acid is CNC/C(=C/C(=O)O)NC.
What is the InChIKey of (Z)-3,4-bis(methylamino)but-2-enoic acid?
The InChIKey is WJAMAZFUAIOKGO-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-7-4-5(8-2)3-6(9)10/h3,7-8H,4H2,1-2H3,(H,9,10)/b5-3-.
What are the key properties of (Z)-3,4-bis(methylamino)but-2-enoic acid?
(Z)-3,4-bis(methylamino)but-2-enoic acid has a molecular weight of 144.17 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-bis(methylamino)but-2-enoic acid is sourced from PubChem (CID 19982306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).