3-methyl-2-(propylamino)butanoic acid

C8H17NO2 — CID 16769213

IUPAC3-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C(=O)O)C(C)C
InChIInChI=1S/C8H17NO2/c1-4-5-9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeySXDSPQBVBYCOKT-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.10
Rot. Bonds5

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

3-methyl-2-(propylamino)butanoic acid (PubChem CID 16769213) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-methyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(propylamino)butanoic acid
PubChem CID16769213
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C(=O)O)C(C)C
InChIInChI=1S/C8H17NO2/c1-4-5-9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeySXDSPQBVBYCOKT-UHFFFAOYSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(propylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(propylamino)butanoic acid (CID 16769213) is 3-methyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(propylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(propylamino)butanoic acid is CCCNC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(propylamino)butanoic acid?
The InChIKey is SXDSPQBVBYCOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-5-9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-methyl-2-(propylamino)butanoic acid?
3-methyl-2-(propylamino)butanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 16769213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).