2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid

C10H17N3O4 — CID 134345994

IUPAC2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
SMILESC=C(C)C(=O)NCCNC(=O)CC(N)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-6(2)9(15)13-4-3-12-8(14)5-7(11)10(16)17/h7H,1,3-5,11H2,2H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyZWLJFVTXPYIDKL-UHFFFAOYSA-N
MW243.26 g/mol
LogP-1.40
Rot. Bonds7

About 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid

2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid (PubChem CID 134345994) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
PubChem CID134345994
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
SMILESC=C(C)C(=O)NCCNC(=O)CC(N)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-6(2)9(15)13-4-3-12-8(14)5-7(11)10(16)17/h7H,1,3-5,11H2,2H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyZWLJFVTXPYIDKL-UHFFFAOYSA-N
XLogP-1.40
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid (CID 134345994) is 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid is C=C(C)C(=O)NCCNC(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The InChIKey is ZWLJFVTXPYIDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-6(2)9(15)13-4-3-12-8(14)5-7(11)10(16)17/h7H,1,3-5,11H2,2H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid has a molecular weight of 243.26 g/mol, XLogP of -1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 134345994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).