2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid

C14H21NO3 — CID 117381637

IUPAC2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid
SMILESCc1ccc(CC(N)C(=O)O)c(OC(C)C)c1C
InChIInChI=1S/C14H21NO3/c1-8(2)18-13-10(4)9(3)5-6-11(13)7-12(15)14(16)17/h5-6,8,12H,7,15H2,1-4H3,(H,16,17)
InChIKeySGXSAQNFSYESRM-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.05
Rot. Bonds5

About 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid

2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid (PubChem CID 117381637) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid
PubChem CID117381637
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid
SMILESCc1ccc(CC(N)C(=O)O)c(OC(C)C)c1C
InChIInChI=1S/C14H21NO3/c1-8(2)18-13-10(4)9(3)5-6-11(13)7-12(15)14(16)17/h5-6,8,12H,7,15H2,1-4H3,(H,16,17)
InChIKeySGXSAQNFSYESRM-UHFFFAOYSA-N
XLogP2.05
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791820
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
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2-amino-3-(5-methyl-2-propan-2-yloxyphenyl)propanoic acid
CID 117347034
1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene
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CID 84713730
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(2-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396432
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid (CID 117381637) is 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid is Cc1ccc(CC(N)C(=O)O)c(OC(C)C)c1C.
What is the InChIKey of 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is SGXSAQNFSYESRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8(2)18-13-10(4)9(3)5-6-11(13)7-12(15)14(16)17/h5-6,8,12H,7,15H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid?
2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 117381637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).