3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid

C17H25NO3 — CID 107667914

IUPAC3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
SMILESCCC(C)c1ccc(OCC(NC)(C(=O)O)C2CC2)cc1
InChIInChI=1S/C17H25NO3/c1-4-12(2)13-5-9-15(10-6-13)21-11-17(18-3,16(19)20)14-7-8-14/h5-6,9-10,12,14,18H,4,7-8,11H2,1-3H3,(H,19,20)
InChIKeyMKVZORZJTFOQIO-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.03
Rot. Bonds8

About 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid

3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid (PubChem CID 107667914) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
PubChem CID107667914
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
SMILESCCC(C)c1ccc(OCC(NC)(C(=O)O)C2CC2)cc1
InChIInChI=1S/C17H25NO3/c1-4-12(2)13-5-9-15(10-6-13)21-11-17(18-3,16(19)20)14-7-8-14/h5-6,9-10,12,14,18H,4,7-8,11H2,1-3H3,(H,19,20)
InChIKeyMKVZORZJTFOQIO-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyclopropyl-2-(methylamino)-3-(4-propan-2-ylphenoxy)propanoate
CID 63918613
methyl 2-cyclopropyl-2-(methylamino)-3-phenoxypropanoate
CID 63919798
2-cyclopropyl-2-(ethylamino)-3-(4-propan-2-ylphenoxy)propanamide
CID 63921557
ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate
CID 107667946
3-(4-butan-2-ylphenoxy)-2-(ethylamino)-2-methylpropanamide
CID 107667956
2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid
CID 63921694
2-cyclopropyl-2-(methylamino)-3-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 63920114
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
2-(4-butan-2-ylphenoxy)-N-(cyclopropylmethyl)ethanamine
CID 107668609
2-cyclopropyl-2-(methylamino)-3-quinolin-8-yloxypropanoic acid
CID 63921545
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid (CID 107667914) is 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid is CCC(C)c1ccc(OCC(NC)(C(=O)O)C2CC2)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid?
The InChIKey is MKVZORZJTFOQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-12(2)13-5-9-15(10-6-13)21-11-17(18-3,16(19)20)14-7-8-14/h5-6,9-10,12,14,18H,4,7-8,11H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid?
3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 107667914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).