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

C7H12N2O3 — CID 122536664

IUPAC2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C/C(N)=O)CC(=O)O
InChIInChI=1S/C7H12N2O3/c1-9(5-7(11)12)4-2-3-6(8)10/h2-3H,4-5H2,1H3,(H2,8,10)(H,11,12)/b3-2+
InChIKeySAKLEGHQNAOYMP-NSCUHMNNSA-N
MW172.18 g/mol
LogP-0.96
Rot. Bonds5

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

2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid (PubChem CID 122536664) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid
PubChem CID122536664
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C/C(N)=O)CC(=O)O
InChIInChI=1S/C7H12N2O3/c1-9(5-7(11)12)4-2-3-6(8)10/h2-3H,4-5H2,1H3,(H2,8,10)(H,11,12)/b3-2+
InChIKeySAKLEGHQNAOYMP-NSCUHMNNSA-N
XLogP-0.96
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.96
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-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid (CID 122536664) is 2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid is CN(C/C=C/C(N)=O)CC(=O)O.
What is the InChIKey of 2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid?
The InChIKey is SAKLEGHQNAOYMP-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-9(5-7(11)12)4-2-3-6(8)10/h2-3H,4-5H2,1H3,(H2,8,10)(H,11,12)/b3-2+.
What are the key properties of 2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid?
2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid has a molecular weight of 172.18 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-amino-4-oxobut-2-enyl]-methylamino]acetic acid is sourced from PubChem (CID 122536664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).