3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid

C13H19NO4 — CID 82350007

IUPAC3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid
SMILESCOc1cc(C)c(C)cc1C(O)C(N)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-7-4-9(11(18-3)5-8(7)2)13(17)10(14)6-12(15)16/h4-5,10,13,17H,6,14H2,1-3H3,(H,15,16)
InChIKeyQBEJPSLJOHHFCH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.15
Rot. Bonds5

About 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid

3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid (PubChem CID 82350007) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid
PubChem CID82350007
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid
SMILESCOc1cc(C)c(C)cc1C(O)C(N)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-7-4-9(11(18-3)5-8(7)2)13(17)10(14)6-12(15)16/h4-5,10,13,17H,6,14H2,1-3H3,(H,15,16)
InChIKeyQBEJPSLJOHHFCH-UHFFFAOYSA-N
XLogP1.15
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-5-hydroxy-5-(2-methoxy-4,5-dimethylphenyl)pentanoate
CID 82350031
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 82366763
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
2-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-ol
CID 82291991
2-amino-2-(2-methoxy-4,5-dimethylphenyl)ethanol
CID 77129776
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
4-amino-5-hydroxy-5-(2-methoxy-5-methylphenyl)pentanoic acid
CID 82348234
3-amino-3-(2,5-dimethoxy-4-methylphenyl)propanehydrazide
CID 116848790
2,4-diamino-1-(4-methoxy-2,5-dimethylphenyl)butan-1-ol
CID 83927786
3-(5-chloro-2-methoxy-4-methylphenyl)-4-methylpentanoic acid
CID 82306007
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
3-amino-3-(4-methoxy-2,5-dimethylphenyl)propanamide
CID 116850930

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid?
The IUPAC name of 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid (CID 82350007) is 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid is COc1cc(C)c(C)cc1C(O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid?
The InChIKey is QBEJPSLJOHHFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-4-9(11(18-3)5-8(7)2)13(17)10(14)6-12(15)16/h4-5,10,13,17H,6,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid?
3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-4-(2-methoxy-4,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 82350007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).