2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid

C12H20N2O4 — CID 90180592

IUPAC2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
SMILESC=C(C)C(=O)NCCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-7(2)10(15)13-5-6-14-11(16)8(3)9(4)12(17)18/h8-9H,1,5-6H2,2-4H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyNSCMMZCUBPAARM-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.15
Rot. Bonds7

About 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid

2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid (PubChem CID 90180592) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
PubChem CID90180592
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
SMILESC=C(C)C(=O)NCCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-7(2)10(15)13-5-6-14-11(16)8(3)9(4)12(17)18/h8-9H,1,5-6H2,2-4H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyNSCMMZCUBPAARM-UHFFFAOYSA-N
XLogP0.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid (CID 90180592) is 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid is C=C(C)C(=O)NCCNC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
The InChIKey is NSCMMZCUBPAARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-7(2)10(15)13-5-6-14-11(16)8(3)9(4)12(17)18/h8-9H,1,5-6H2,2-4H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid?
2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 90180592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).