2-methyl-4-oxo-4-(propylamino)butanoic acid

C8H15NO3 — CID 21474611

IUPAC2-methyl-4-oxo-4-(propylamino)butanoic acid
SMILESCCCNC(=O)CC(C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-3-4-9-7(10)5-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyNDRYOKRUDNKMND-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.62
Rot. Bonds5

About 2-methyl-4-oxo-4-(propylamino)butanoic acid

2-methyl-4-oxo-4-(propylamino)butanoic acid (PubChem CID 21474611) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-(propylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-(propylamino)butanoic acid
PubChem CID21474611
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-methyl-4-oxo-4-(propylamino)butanoic acid
SMILESCCCNC(=O)CC(C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-3-4-9-7(10)5-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyNDRYOKRUDNKMND-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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 2-methyl-4-oxo-4-(propylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-(propylamino)butanoic acid (CID 21474611) is 2-methyl-4-oxo-4-(propylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-(propylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-(propylamino)butanoic acid is CCCNC(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-4-(propylamino)butanoic acid?
The InChIKey is NDRYOKRUDNKMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-4-9-7(10)5-6(2)8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-methyl-4-oxo-4-(propylamino)butanoic acid?
2-methyl-4-oxo-4-(propylamino)butanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-(propylamino)butanoic acid is sourced from PubChem (CID 21474611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).