2-amino-4-butoxy-2-methyl-4-oxobutanoic acid

C9H17NO4 — CID 54294843

IUPAC2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
SMILESCCCCOC(=O)CC(C)(N)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-5-14-7(11)6-9(2,10)8(12)13/h3-6,10H2,1-2H3,(H,12,13)
InChIKeySABSBCQZJCOMLS-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.52
Rot. Bonds6

About 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid

2-amino-4-butoxy-2-methyl-4-oxobutanoic acid (PubChem CID 54294843) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
PubChem CID54294843
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name2-amino-4-butoxy-2-methyl-4-oxobutanoic acid
SMILESCCCCOC(=O)CC(C)(N)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-5-14-7(11)6-9(2,10)8(12)13/h3-6,10H2,1-2H3,(H,12,13)
InChIKeySABSBCQZJCOMLS-UHFFFAOYSA-N
XLogP0.52
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-diamino-4-butoxy-4-oxobutanoic acid
CID 18364598
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
pentyl 3-amino-3-methylbutanoate
CID 64701395
butyl 3-carboxyoxy-3-methylbutanoate
CID 88926419
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-[(4-butoxy-2-methyl-4-oxobutan-2-yl)amino]acetic acid
CID 140557146
butyl 3,3-dibutylheptanoate
CID 87595371
butyl 5-amino-3,3-dimethyl-4-oxopentanoate;hydrochloride
CID 22253134
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
3-butoxy-3-oxopropanoic acid
CID 21201188

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid (CID 54294843) is 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid is CCCCOC(=O)CC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid?
The InChIKey is SABSBCQZJCOMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-4-5-14-7(11)6-9(2,10)8(12)13/h3-6,10H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid?
2-amino-4-butoxy-2-methyl-4-oxobutanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-butoxy-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 54294843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).