2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid

C13H25NO4 — CID 106003621

IUPAC2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
SMILESCC(C)OCCCCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-9(2)18-8-6-5-7-14-12(15)10(3)11(4)13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyDKHACFBZWRKZMK-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.66
Rot. Bonds9

About 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid

2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid (PubChem CID 106003621) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
PubChem CID106003621
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
SMILESCC(C)OCCCCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-9(2)18-8-6-5-7-14-12(15)10(3)11(4)13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyDKHACFBZWRKZMK-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-propan-2-yloxyhexylcarbamic acid
CID 126658630
(2R)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)butanamide
CID 106011533
2-chloro-N-(4-propan-2-yloxybutyl)acetamide
CID 82109645
4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 90278241
(2S)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)pentanamide
CID 114137059
2-[methyl(4-propan-2-yloxybutylcarbamoyl)amino]propanoic acid
CID 106004564
4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 56942187
N-(4-propan-2-yloxybutyl)acetamide;N-(2-propan-2-yloxyethyl)acetamide;N-(3-propan-2-yloxypropyl)acetamide
CID 158348499
4-(4-hydroxypentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 106120319
(2S)-2-chloro-N-(3-propan-2-yloxypropyl)propanamide
CID 92660589
2-hydroxy-N-(8-propan-2-yloxyoctyl)acetamide;vanadium
CID 154671854
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid (CID 106003621) is 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid is CC(C)OCCCCNC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid?
The InChIKey is DKHACFBZWRKZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)18-8-6-5-7-14-12(15)10(3)11(4)13(16)17/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid?
2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid is sourced from PubChem (CID 106003621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).