2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid

C11H17NO5 — CID 21020568

IUPAC2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid
SMILESC=CC(=O)OCCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C11H17NO5/c1-4-9(13)17-6-5-12-10(14)7(2)8(3)11(15)16/h4,7-8H,1,5-6H2,2-3H3,(H,12,14)(H,15,16)
InChIKeyYVHBBLKZLAAHKB-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.19
Rot. Bonds7

About 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid

2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid (PubChem CID 21020568) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid
PubChem CID21020568
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid
SMILESC=CC(=O)OCCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C11H17NO5/c1-4-9(13)17-6-5-12-10(14)7(2)8(3)11(15)16/h4,7-8H,1,5-6H2,2-3H3,(H,12,14)(H,15,16)
InChIKeyYVHBBLKZLAAHKB-UHFFFAOYSA-N
XLogP0.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.19
H-Bond Donors ≤ 52
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 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid (CID 21020568) is 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid is C=CC(=O)OCCNC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid?
The InChIKey is YVHBBLKZLAAHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-9(13)17-6-5-12-10(14)7(2)8(3)11(15)16/h4,7-8H,1,5-6H2,2-3H3,(H,12,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid?
2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid is sourced from PubChem (CID 21020568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).