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

C10H17N3O4 — CID 90302540

IUPAC4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
SMILESC=C(C)C(=O)NCCNC(CC(N)=O)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-6(2)9(15)13-4-3-12-7(10(16)17)5-8(11)14/h7,12H,1,3-5H2,2H3,(H2,11,14)(H,13,15)(H,16,17)
InChIKeyQALLAJXNDJHDKZ-UHFFFAOYSA-N
MW243.26 g/mol
LogP-1.40
Rot. Bonds8

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

4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid (PubChem CID 90302540) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
PubChem CID90302540
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
SMILESC=C(C)C(=O)NCCNC(CC(N)=O)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-6(2)9(15)13-4-3-12-7(10(16)17)5-8(11)14/h7,12H,1,3-5H2,2H3,(H2,11,14)(H,13,15)(H,16,17)
InChIKeyQALLAJXNDJHDKZ-UHFFFAOYSA-N
XLogP-1.40
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid (CID 90302540) is 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid is C=C(C)C(=O)NCCNC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The InChIKey is QALLAJXNDJHDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-6(2)9(15)13-4-3-12-7(10(16)17)5-8(11)14/h7,12H,1,3-5H2,2H3,(H2,11,14)(H,13,15)(H,16,17).
What are the key properties of 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid has a molecular weight of 243.26 g/mol, XLogP of -1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 90302540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).