2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid

C8H14N2O3 — CID 118034006

IUPAC2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid
SMILESCNC(=O)/C=C/CN(C)CC(=O)O
InChIInChI=1S/C8H14N2O3/c1-9-7(11)4-3-5-10(2)6-8(12)13/h3-4H,5-6H2,1-2H3,(H,9,11)(H,12,13)/b4-3+
InChIKeyVCLSHSQBWMKOTD-ONEGZZNKSA-N
MW186.21 g/mol
LogP-0.69
Rot. Bonds5

About 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid

2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid (PubChem CID 118034006) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid
PubChem CID118034006
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid
SMILESCNC(=O)/C=C/CN(C)CC(=O)O
InChIInChI=1S/C8H14N2O3/c1-9-7(11)4-3-5-10(2)6-8(12)13/h3-4H,5-6H2,1-2H3,(H,9,11)(H,12,13)/b4-3+
InChIKeyVCLSHSQBWMKOTD-ONEGZZNKSA-N
XLogP-0.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
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 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid (CID 118034006) is 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid is CNC(=O)/C=C/CN(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid?
The InChIKey is VCLSHSQBWMKOTD-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-9-7(11)4-3-5-10(2)6-8(12)13/h3-4H,5-6H2,1-2H3,(H,9,11)(H,12,13)/b4-3+.
What are the key properties of 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid?
2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid has a molecular weight of 186.21 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-4-(methylamino)-4-oxobut-2-enyl]amino]acetic acid is sourced from PubChem (CID 118034006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).