4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid

C9H15NO4 — CID 77111469

IUPAC4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid
SMILESCC(CCO)CNC(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO4/c1-7(4-5-11)6-10-8(12)2-3-9(13)14/h2-3,7,11H,4-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyFQNVHYPGSGFPPV-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.24
Rot. Bonds6

About 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid

4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid (PubChem CID 77111469) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid
PubChem CID77111469
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid
SMILESCC(CCO)CNC(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO4/c1-7(4-5-11)6-10-8(12)2-3-9(13)14/h2-3,7,11H,4-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyFQNVHYPGSGFPPV-UHFFFAOYSA-N
XLogP-0.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.24
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-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid (CID 77111469) is 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid is CC(CCO)CNC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is FQNVHYPGSGFPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-7(4-5-11)6-10-8(12)2-3-9(13)14/h2-3,7,11H,4-6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid?
4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77111469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).