3-amino-2-(2,3,5-trimethylphenyl)propanoic acid

C12H17NO2 — CID 117296257

IUPAC3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C)c(C(CN)C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-7-4-8(2)9(3)10(5-7)11(6-13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)
InChIKeyLMBWJZPWNCJOTL-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.74
Rot. Bonds3

About 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid

3-amino-2-(2,3,5-trimethylphenyl)propanoic acid (PubChem CID 117296257) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
PubChem CID117296257
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C)c(C(CN)C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-7-4-8(2)9(3)10(5-7)11(6-13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)
InChIKeyLMBWJZPWNCJOTL-UHFFFAOYSA-N
XLogP1.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-(2,3,5-trimethylphenyl)pentanoic acid
CID 69268125
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186
3-amino-2-(6,7-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346383
3-amino-2-(3-hydroxy-4,5-dimethylphenyl)propanoic acid
CID 117298581
2-amino-4-(2,3,5-trimethylphenyl)hexanoic acid
CID 174512676
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid
CID 84810210
2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid
CID 106987402
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid (CID 117296257) is 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid is Cc1cc(C)c(C)c(C(CN)C(=O)O)c1.
What is the InChIKey of 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid?
The InChIKey is LMBWJZPWNCJOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7-4-8(2)9(3)10(5-7)11(6-13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid?
3-amino-2-(2,3,5-trimethylphenyl)propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,3,5-trimethylphenyl)propanoic acid is sourced from PubChem (CID 117296257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).