2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid

C11H18N2O4 — CID 147560651

IUPAC2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESC=C(C)C(=O)NC(CC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-6(2)10(15)13-8(11(16)17)5-9(14)12-7(3)4/h7-8H,1,5H2,2-4H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyFSOLPIHJDVOMQQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.05
Rot. Bonds6

About 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid

2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 147560651) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid
PubChem CID147560651
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESC=C(C)C(=O)NC(CC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-6(2)10(15)13-8(11(16)17)5-9(14)12-7(3)4/h7-8H,1,5H2,2-4H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyFSOLPIHJDVOMQQ-UHFFFAOYSA-N
XLogP0.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
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-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 147560651) is 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid is C=C(C)C(=O)NC(CC(=O)NC(C)C)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid?
The InChIKey is FSOLPIHJDVOMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-6(2)10(15)13-8(11(16)17)5-9(14)12-7(3)4/h7-8H,1,5H2,2-4H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid?
2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 147560651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).