4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid

C16H25NO4 — CID 82349047

IUPAC4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid
SMILESCCOc1ccc(C)cc1C(O)C(CC(=O)O)NC(C)C
InChIInChI=1S/C16H25NO4/c1-5-21-14-7-6-11(4)8-12(14)16(20)13(9-15(18)19)17-10(2)3/h6-8,10,13,16-17,20H,5,9H2,1-4H3,(H,18,19)
InChIKeyPELWIYBQBVKOQV-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.27
Rot. Bonds8

About 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid

4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid (PubChem CID 82349047) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid
PubChem CID82349047
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid
SMILESCCOc1ccc(C)cc1C(O)C(CC(=O)O)NC(C)C
InChIInChI=1S/C16H25NO4/c1-5-21-14-7-6-11(4)8-12(14)16(20)13(9-15(18)19)17-10(2)3/h6-8,10,13,16-17,20H,5,9H2,1-4H3,(H,18,19)
InChIKeyPELWIYBQBVKOQV-UHFFFAOYSA-N
XLogP2.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethoxy-5-methylphenyl)pentanoic acid
CID 83958110
5-amino-5-(2-ethoxy-5-methylphenyl)-3-methylpentanoic acid
CID 62941477
4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 42219989
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
1-(2-ethoxy-5-methylphenyl)-2-(propylamino)butan-1-ol
CID 82315202
4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349563
5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942204
1-(2-ethoxy-5-methylphenyl)-3-methyl-2-(methylamino)butan-1-ol
CID 82315218
4-(2,4-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349733
(2S)-2-amino-2-(2-ethoxy-5-methylphenyl)acetic acid
CID 7016959
methyl 5-(2-ethoxy-5-methylphenyl)-5-hydroxypentanoate
CID 82347110
1-(2-ethoxy-5-methylphenyl)-2-(3-methylbutylamino)propan-1-ol
CID 82315196

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid (CID 82349047) is 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid is CCOc1ccc(C)cc1C(O)C(CC(=O)O)NC(C)C.
What is the InChIKey of 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid?
The InChIKey is PELWIYBQBVKOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-21-14-7-6-11(4)8-12(14)16(20)13(9-15(18)19)17-10(2)3/h6-8,10,13,16-17,20H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid?
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 82349047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).