4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid

C15H23NO4 — CID 63039728

IUPAC4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
SMILESCOc1cc(C)ccc1OCCC(NC(C)C)C(=O)O
InChIInChI=1S/C15H23NO4/c1-10(2)16-12(15(17)18)7-8-20-13-6-5-11(3)9-14(13)19-4/h5-6,9-10,12,16H,7-8H2,1-4H3,(H,17,18)
InChIKeyFNVLQVMFGXPWIM-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.22
Rot. Bonds8

About 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid

4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid (PubChem CID 63039728) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
PubChem CID63039728
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
SMILESCOc1cc(C)ccc1OCCC(NC(C)C)C(=O)O
InChIInChI=1S/C15H23NO4/c1-10(2)16-12(15(17)18)7-8-20-13-6-5-11(3)9-14(13)19-4/h5-6,9-10,12,16H,7-8H2,1-4H3,(H,17,18)
InChIKeyFNVLQVMFGXPWIM-UHFFFAOYSA-N
XLogP2.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039713
ethyl 4-(2-methoxyphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039911
4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63273100
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate
CID 63033342
2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
CID 63041584
4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide
CID 63039053
4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid
CID 63039632
3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 62110632
methyl 4-(4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 55142996
2-(2-methoxy-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2936004
2-(cyclopropylamino)-4-(2,5-dimethylphenoxy)butanoic acid
CID 55143193

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid (CID 63039728) is 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid is COc1cc(C)ccc1OCCC(NC(C)C)C(=O)O.
What is the InChIKey of 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid?
The InChIKey is FNVLQVMFGXPWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(2)16-12(15(17)18)7-8-20-13-6-5-11(3)9-14(13)19-4/h5-6,9-10,12,16H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid?
4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 63039728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).