(4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate

C11H19NO5 — CID 134215855

IUPAC(4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)CC(=O)NC(C)=O
InChIInChI=1S/C11H19NO5/c1-4-7(2)11(16)17-6-9(14)5-10(15)12-8(3)13/h7,9,14H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyJDPFBYOUDRBDRN-UHFFFAOYSA-N
MW245.27 g/mol
LogP-0.01
Rot. Bonds6

About (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate

(4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate (PubChem CID 134215855) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate.

Molecular Properties

Compound Name(4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate
PubChem CID134215855
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)CC(=O)NC(C)=O
InChIInChI=1S/C11H19NO5/c1-4-7(2)11(16)17-6-9(14)5-10(15)12-8(3)13/h7,9,14H,4-6H2,1-3H3,(H,12,13,15)
InChIKeyJDPFBYOUDRBDRN-UHFFFAOYSA-N
XLogP-0.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate?
The IUPAC name of (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate (CID 134215855) is (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate.
What is the SMILES notation for (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate?
The canonical SMILES for (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate is CCC(C)C(=O)OCC(O)CC(=O)NC(C)=O.
What is the InChIKey of (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate?
The InChIKey is JDPFBYOUDRBDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-7(2)11(16)17-6-9(14)5-10(15)12-8(3)13/h7,9,14H,4-6H2,1-3H3,(H,12,13,15).
What are the key properties of (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate?
(4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate has a molecular weight of 245.27 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxy-4-oxobutyl) 2-methylbutanoate is sourced from PubChem (CID 134215855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).