2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid

C14H27NO4 — CID 82940325

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
SMILESCCCOCCCNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H27NO4/c1-5-8-19-9-6-7-15-12(16)10-14(4,11(2)3)13(17)18/h11H,5-10H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyAZYJUROIUQJEMR-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.06
Rot. Bonds10

About 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid (PubChem CID 82940325) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
PubChem CID82940325
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
SMILESCCCOCCCNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H27NO4/c1-5-8-19-9-6-7-15-12(16)10-14(4,11(2)3)13(17)18/h11H,5-10H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyAZYJUROIUQJEMR-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.06
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

3-amino-3-methyl-N-(3-propoxypropyl)butanamide
CID 82940158
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106208691
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401
4-(3-ethoxypropylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297863
4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 113494470
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54931765
4-amino-N-(3-propoxypropyl)pentanamide
CID 82942655
5-oxo-5-(3-propoxypropylamino)pentanoic acid
CID 82941574
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2,3-dimethylbutanoic acid
CID 104565073
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid (CID 82940325) is 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid is CCCOCCCNC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid?
The InChIKey is AZYJUROIUQJEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-5-8-19-9-6-7-15-12(16)10-14(4,11(2)3)13(17)18/h11H,5-10H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid has a molecular weight of 273.37 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid is sourced from PubChem (CID 82940325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).