(2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid

C12H17NO3 — CID 165354727

IUPAC(2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid
SMILESCOc1cc(C)cc(C)c1[C@](C)(N)C(=O)O
InChIInChI=1S/C12H17NO3/c1-7-5-8(2)10(9(6-7)16-4)12(3,13)11(14)15/h5-6H,13H2,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyZXOPKBADAIQDTF-LBPRGKRZSA-N
MW223.27 g/mol
LogP1.57
Rot. Bonds3

About (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid

(2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid (PubChem CID 165354727) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid
PubChem CID165354727
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid
SMILESCOc1cc(C)cc(C)c1[C@](C)(N)C(=O)O
InChIInChI=1S/C12H17NO3/c1-7-5-8(2)10(9(6-7)16-4)12(3,13)11(14)15/h5-6H,13H2,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyZXOPKBADAIQDTF-LBPRGKRZSA-N
XLogP1.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 82098466
3-amino-1-(2-methoxy-4,6-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 106681729
N-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]carbamoyl chloride
CID 115195188
4-amino-4-(2-methoxy-4,6-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116938518
1-[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]-3-methylurea
CID 115169613
1-(2-methoxy-4,6-dimethylphenyl)-2-methylpropan-2-amine
CID 82470482
1-(2-methoxy-4,6-dimethylphenyl)-1-phenylbutan-1-amine
CID 106679845
[[2-(2-methoxy-4,6-dimethylphenyl)-2-methylpropyl]amino]methanol
CID 115229682
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
2-amino-2-(3,4-dimethoxyphenyl)propanoic acid;hydrochloride
CID 82133157
2-amino-5-(2-methoxy-4,6-dimethylphenyl)thiophene-3-carboxylic acid
CID 98020900
1-(2-methoxy-4,6-dimethylphenyl)-1-(3-methylphenyl)ethanol
CID 106679488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid (CID 165354727) is (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid is COc1cc(C)cc(C)c1[C@](C)(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid?
The InChIKey is ZXOPKBADAIQDTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-5-8(2)10(9(6-7)16-4)12(3,13)11(14)15/h5-6H,13H2,1-4H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid?
(2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-methoxy-4,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 165354727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).