3-methyl-2-(2-methylpropanoylamino)butanoic acid

C9H17NO3 — CID 16773342

IUPAC3-methyl-2-(2-methylpropanoylamino)butanoic acid
SMILESCC(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-5(2)7(9(12)13)10-8(11)6(3)4/h5-7H,1-4H3,(H,10,11)(H,12,13)
InChIKeyMNBMMCWNGWCVPX-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.87
Rot. Bonds4

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

3-methyl-2-(2-methylpropanoylamino)butanoic acid (PubChem CID 16773342) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylpropanoylamino)butanoic acid
PubChem CID16773342
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-methyl-2-(2-methylpropanoylamino)butanoic acid
SMILESCC(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-5(2)7(9(12)13)10-8(11)6(3)4/h5-7H,1-4H3,(H,10,11)(H,12,13)
InChIKeyMNBMMCWNGWCVPX-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylpropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-methylpropanoylamino)butanoic acid (CID 16773342) is 3-methyl-2-(2-methylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylpropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-methylpropanoylamino)butanoic acid is CC(C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(2-methylpropanoylamino)butanoic acid?
The InChIKey is MNBMMCWNGWCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5(2)7(9(12)13)10-8(11)6(3)4/h5-7H,1-4H3,(H,10,11)(H,12,13).
What are the key properties of 3-methyl-2-(2-methylpropanoylamino)butanoic acid?
3-methyl-2-(2-methylpropanoylamino)butanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpropanoylamino)butanoic acid is sourced from PubChem (CID 16773342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).