3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid

C12H17NO3 — CID 82351098

IUPAC3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(CC(N)CC(=O)O)c(C)c1
InChIInChI=1S/C12H17NO3/c1-8-5-11(16-2)4-3-9(8)6-10(13)7-12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyBWQPWRZAGQQASY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.35
Rot. Bonds5

About 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid

3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid (PubChem CID 82351098) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
PubChem CID82351098
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(CC(N)CC(=O)O)c(C)c1
InChIInChI=1S/C12H17NO3/c1-8-5-11(16-2)4-3-9(8)6-10(13)7-12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyBWQPWRZAGQQASY-UHFFFAOYSA-N
XLogP1.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-4-(2-methylphenyl)butanoic acid;hydrochloride
CID 24820268
(2R)-1-(4-methoxy-2-methylphenyl)propan-2-ol
CID 97009148
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
CID 27282138
4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid
CID 82617488
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
(3R)-3-amino-4-(2,4-dimethylphenyl)butanamide
CID 168863362
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
1-(3-bromo-2-methylpropyl)-4-methoxy-2-methylbenzene
CID 65316290
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
carbanide;1-ethyl-4-methoxy-2-methylbenzene;yttrium
CID 161093717
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid?
The IUPAC name of 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid (CID 82351098) is 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid?
The canonical SMILES for 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid is COc1ccc(CC(N)CC(=O)O)c(C)c1.
What is the InChIKey of 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid?
The InChIKey is BWQPWRZAGQQASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-5-11(16-2)4-3-9(8)6-10(13)7-12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid?
3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid is sourced from PubChem (CID 82351098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).