2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid

C13H19NO3 — CID 117347034

IUPAC2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid
SMILESCc1ccc(OC(C)C)c(CC(N)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-8(2)17-12-5-4-9(3)6-10(12)7-11(14)13(15)16/h4-6,8,11H,7,14H2,1-3H3,(H,15,16)
InChIKeyJIADAVLZQAJJOB-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.74
Rot. Bonds5

About 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid

2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid (PubChem CID 117347034) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid
PubChem CID117347034
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid
SMILESCc1ccc(OC(C)C)c(CC(N)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-8(2)17-12-5-4-9(3)6-10(12)7-11(14)13(15)16/h4-6,8,11H,7,14H2,1-3H3,(H,15,16)
InChIKeyJIADAVLZQAJJOB-UHFFFAOYSA-N
XLogP1.74
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-[2-(2-aminopropyl)-4-methylphenoxy]pentanoic acid
CID 83048867
(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
2-[2-(2-aminopropyl)-4-methylphenoxy]-N-(2-methylpropyl)propanamide
CID 63325804
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid
CID 117381637
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
CID 63326295
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
2-[2-(2-aminopropyl)-4-methylphenoxy]-N-propan-2-ylpropanamide
CID 63325896
2-[2-(2-aminobutyl)-4-methylphenoxy]-N-prop-2-ynylpropanamide
CID 63326039

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid (CID 117347034) is 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid is Cc1ccc(OC(C)C)c(CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is JIADAVLZQAJJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(2)17-12-5-4-9(3)6-10(12)7-11(14)13(15)16/h4-6,8,11H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid?
2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 117347034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).