3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid

C13H19NO3 — CID 82350711

IUPAC3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
SMILESCC(C)Oc1ccc(CC(N)CC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-9(2)17-12-5-3-10(4-6-12)7-11(14)8-13(15)16/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyXAAHVJXRDCSKRD-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.82
Rot. Bonds6

About 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid

3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid (PubChem CID 82350711) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
PubChem CID82350711
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
SMILESCC(C)Oc1ccc(CC(N)CC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-9(2)17-12-5-3-10(4-6-12)7-11(14)8-13(15)16/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyXAAHVJXRDCSKRD-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82352356
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
4-(4-acetamidophenyl)-3-aminobutanoic acid
CID 82350791
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
3-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 81463114
3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 116957906
2-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 57248551

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid?
The IUPAC name of 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid (CID 82350711) is 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid?
The canonical SMILES for 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid is CC(C)Oc1ccc(CC(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid?
The InChIKey is XAAHVJXRDCSKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)17-12-5-3-10(4-6-12)7-11(14)8-13(15)16/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid?
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid is sourced from PubChem (CID 82350711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).