3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate

C17H25NO4 — CID 3684260

IUPAC3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate
SMILESCCCOc1ccc(C(=O)CC[NH2+]C(C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-4-11-22-14-7-5-13(6-8-14)15(19)9-10-18-16(12(2)3)17(20)21/h5-8,12,16,18H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyVOHOCFQZBUJFRB-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.39
Rot. Bonds10

About 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate

3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate (PubChem CID 3684260) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate.

Molecular Properties

Compound Name3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate
PubChem CID3684260
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate
SMILESCCCOc1ccc(C(=O)CC[NH2+]C(C(=O)[O-])C(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-4-11-22-14-7-5-13(6-8-14)15(19)9-10-18-16(12(2)3)17(20)21/h5-8,12,16,18H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyVOHOCFQZBUJFRB-UHFFFAOYSA-N
XLogP0.39
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]propanoate
CID 2259475
4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione
CID 134985627
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one
CID 116582867
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate?
The IUPAC name of 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate (CID 3684260) is 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate.
What is the SMILES notation for 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate?
The canonical SMILES for 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate is CCCOc1ccc(C(=O)CC[NH2+]C(C(=O)[O-])C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate?
The InChIKey is VOHOCFQZBUJFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-11-22-14-7-5-13(6-8-14)15(19)9-10-18-16(12(2)3)17(20)21/h5-8,12,16,18H,4,9-11H2,1-3H3,(H,20,21).
What are the key properties of 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate?
3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate has a molecular weight of 307.39 g/mol, XLogP of 0.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate is sourced from PubChem (CID 3684260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).