2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid

C17H25NO4 — CID 119223242

IUPAC2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)Oc1cc(C)ccc1C(C)C)C(=O)O
InChIInChI=1S/C17H25NO4/c1-6-14(17(20)21)18-16(19)12(5)22-15-9-11(4)7-8-13(15)10(2)3/h7-10,12,14H,6H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyCBOZBVWGBXVSMM-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.87
Rot. Bonds7

About 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid

2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid (PubChem CID 119223242) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid
PubChem CID119223242
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)Oc1cc(C)ccc1C(C)C)C(=O)O
InChIInChI=1S/C17H25NO4/c1-6-14(17(20)21)18-16(19)12(5)22-15-9-11(4)7-8-13(15)10(2)3/h7-10,12,14H,6H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyCBOZBVWGBXVSMM-UHFFFAOYSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methylphenyl)propyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17328405
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100572381
2-[2-(4-methylphenoxy)propanoylamino]butanoic acid
CID 43387334
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100738763
2-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-ynylpropanamide
CID 134038041
2-(5-methyl-2-propan-2-ylphenoxy)pentan-3-one
CID 64866513
(2R)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100724187
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propanamide
CID 78759978
N-[1-(4-tert-butylphenyl)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133199972
2-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119224224
2-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-N-pentan-3-ylpropanamide
CID 63366476
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenylphenyl)propanamide
CID 133162179

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid?
The IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid (CID 119223242) is 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid is CCC(NC(=O)C(C)Oc1cc(C)ccc1C(C)C)C(=O)O.
What is the InChIKey of 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid?
The InChIKey is CBOZBVWGBXVSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-14(17(20)21)18-16(19)12(5)22-15-9-11(4)7-8-13(15)10(2)3/h7-10,12,14H,6H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid?
2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 119223242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).