2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid

C13H19NO3 — CID 84700094

IUPAC2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
SMILESCc1ccc(C(C)C)c(CC(N)C(=O)O)c1O
InChIInChI=1S/C13H19NO3/c1-7(2)9-5-4-8(3)12(15)10(9)6-11(14)13(16)17/h4-5,7,11,15H,6,14H2,1-3H3,(H,16,17)
InChIKeyLUMIMQRZKJCGDF-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.78
Rot. Bonds4

About 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid

2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid (PubChem CID 84700094) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
PubChem CID84700094
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
SMILESCc1ccc(C(C)C)c(CC(N)C(=O)O)c1O
InChIInChI=1S/C13H19NO3/c1-7(2)9-5-4-8(3)12(15)10(9)6-11(14)13(16)17/h4-5,7,11,15H,6,14H2,1-3H3,(H,16,17)
InChIKeyLUMIMQRZKJCGDF-UHFFFAOYSA-N
XLogP1.78
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 117381633
2-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679519
2-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)acetic acid
CID 84676017
3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84687629
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359427
3-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 84699462
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-amino-3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
CID 84713730
(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid
CID 139968561

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid (CID 84700094) is 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid is Cc1ccc(C(C)C)c(CC(N)C(=O)O)c1O.
What is the InChIKey of 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
The InChIKey is LUMIMQRZKJCGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-7(2)9-5-4-8(3)12(15)10(9)6-11(14)13(16)17/h4-5,7,11,15H,6,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid?
2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 84700094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).