4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H21NO4 — CID 76992575

IUPAC4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(CO)CC(C)C
InChIInChI=1S/C12H21NO4/c1-7(2)5-10(6-14)13-11(15)8(3)9(4)12(16)17/h7,10,14H,5-6H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyKPKBJLMBXRYVEX-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.93
Rot. Bonds6

About 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992575) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992575
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(CO)CC(C)C
InChIInChI=1S/C12H21NO4/c1-7(2)5-10(6-14)13-11(15)8(3)9(4)12(16)17/h7,10,14H,5-6H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyKPKBJLMBXRYVEX-UHFFFAOYSA-N
XLogP0.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.93
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 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992575) is 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(CO)CC(C)C.
What is the InChIKey of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is KPKBJLMBXRYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7(2)5-10(6-14)13-11(15)8(3)9(4)12(16)17/h7,10,14H,5-6H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).