2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid

C11H19NO5 — CID 167189531

IUPAC2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid
SMILESCC(=O)NC(CC(C)C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-6(2)5-9(12-8(4)13)11(16)17-7(3)10(14)15/h6-7,9H,5H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyMPGYNQDWBJMPKD-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.55
Rot. Bonds6

About 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid

2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid (PubChem CID 167189531) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid.

Molecular Properties

Compound Name2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid
PubChem CID167189531
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid
SMILESCC(=O)NC(CC(C)C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-6(2)5-9(12-8(4)13)11(16)17-7(3)10(14)15/h6-7,9H,5H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyMPGYNQDWBJMPKD-UHFFFAOYSA-N
XLogP0.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid?
The IUPAC name of 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid (CID 167189531) is 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid.
What is the SMILES notation for 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid?
The canonical SMILES for 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid is CC(=O)NC(CC(C)C)C(=O)OC(C)C(=O)O.
What is the InChIKey of 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid?
The InChIKey is MPGYNQDWBJMPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-6(2)5-9(12-8(4)13)11(16)17-7(3)10(14)15/h6-7,9H,5H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid?
2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-4-methylpentanoyl)oxypropanoic acid is sourced from PubChem (CID 167189531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).