4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid

C9H17NO3 — CID 58598986

IUPAC4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid
SMILESCCC(C)NCC(=O)C(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-4-6(2)10-5-8(11)7(3)9(12)13/h6-7,10H,4-5H2,1-3H3,(H,12,13)
InChIKeyWBENJSKKZVJUGY-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.66
Rot. Bonds6

About 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid

4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid (PubChem CID 58598986) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid
PubChem CID58598986
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid
SMILESCCC(C)NCC(=O)C(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-4-6(2)10-5-8(11)7(3)9(12)13/h6-7,10H,4-5H2,1-3H3,(H,12,13)
InChIKeyWBENJSKKZVJUGY-UHFFFAOYSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid?
The IUPAC name of 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid (CID 58598986) is 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid.
What is the SMILES notation for 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid?
The canonical SMILES for 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid is CCC(C)NCC(=O)C(C)C(=O)O.
What is the InChIKey of 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid?
The InChIKey is WBENJSKKZVJUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-6(2)10-5-8(11)7(3)9(12)13/h6-7,10H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid?
4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-2-methyl-3-oxobutanoic acid is sourced from PubChem (CID 58598986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).