3-methyl-2-(propanoylamino)butanoic acid

C8H15NO3 — CID 4157315

IUPAC3-methyl-2-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyONFCFBRYSUZTJY-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.62
Rot. Bonds4

About 3-methyl-2-(propanoylamino)butanoic acid

3-methyl-2-(propanoylamino)butanoic acid (PubChem CID 4157315) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-methyl-2-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(propanoylamino)butanoic acid
PubChem CID4157315
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-methyl-2-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyONFCFBRYSUZTJY-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(propanoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(propanoylamino)butanoic acid (CID 4157315) is 3-methyl-2-(propanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(propanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(propanoylamino)butanoic acid is CCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(propanoylamino)butanoic acid?
The InChIKey is ONFCFBRYSUZTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-2-(propanoylamino)butanoic acid?
3-methyl-2-(propanoylamino)butanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(propanoylamino)butanoic acid is sourced from PubChem (CID 4157315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).