2-amino-4-(2-propan-2-ylphenoxy)butanoic acid

C13H19NO3 — CID 63039168

IUPAC2-amino-4-(2-propan-2-ylphenoxy)butanoic acid
SMILESCC(C)c1ccccc1OCCC(N)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9(2)10-5-3-4-6-12(10)17-8-7-11(14)13(15)16/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyPMEYEKLTIXQAFU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.99
Rot. Bonds6

About 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid

2-amino-4-(2-propan-2-ylphenoxy)butanoic acid (PubChem CID 63039168) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-propan-2-ylphenoxy)butanoic acid
PubChem CID63039168
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-amino-4-(2-propan-2-ylphenoxy)butanoic acid
SMILESCC(C)c1ccccc1OCCC(N)C(=O)O
InChIInChI=1S/C13H19NO3/c1-9(2)10-5-3-4-6-12(10)17-8-7-11(14)13(15)16/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyPMEYEKLTIXQAFU-UHFFFAOYSA-N
XLogP1.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(2-propan-2-ylphenoxy)ethyl]pentanamide;hydrochloride
CID 119324104
2-phenyl-4-(2-propan-2-ylphenoxy)butan-1-amine
CID 82137983
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 119324093
(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid
CID 58987438
2-amino-3-methyl-N-[2-(2-propan-2-ylphenoxy)ethyl]pentanamide
CID 119784411
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
1-phenyl-2-(2-propan-2-ylphenoxy)ethanone
CID 43413868
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid
CID 112508341
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid?
The IUPAC name of 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid (CID 63039168) is 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid.
What is the SMILES notation for 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid?
The canonical SMILES for 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid is CC(C)c1ccccc1OCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid?
The InChIKey is PMEYEKLTIXQAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)10-5-3-4-6-12(10)17-8-7-11(14)13(15)16/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid?
2-amino-4-(2-propan-2-ylphenoxy)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-propan-2-ylphenoxy)butanoic acid is sourced from PubChem (CID 63039168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).