methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate

C12H17NO2 — CID 91978759

IUPACmethyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(C)cc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-10(9(2)6-8)7-11(13)12(14)15-3/h4-6,11H,7,13H2,1-3H3/t11-/m0/s1
InChIKeyKOTSKKYJFZLKQL-NSHDSACASA-N
MW207.27 g/mol
LogP1.35
Rot. Bonds3

About methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate

methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate (PubChem CID 91978759) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
PubChem CID91978759
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(C)cc1C
InChIInChI=1S/C12H17NO2/c1-8-4-5-10(9(2)6-8)7-11(13)12(14)15-3/h4-6,11H,7,13H2,1-3H3/t11-/m0/s1
InChIKeyKOTSKKYJFZLKQL-NSHDSACASA-N
XLogP1.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
CID 171238342
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
methyl 2-amino-3-(2-methyl-4-phenylphenyl)propanoate
CID 174643019
2-amino-3-(2,4-dimethylphenyl)-N',N'-dimethylpropanehydrazide
CID 116849913
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
methyl (2R)-2-amino-3-(3-methyl-4-pyridinyl)propanoate
CID 55277902
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
(3R)-3-amino-4-(2,4-dimethylphenyl)butanamide
CID 168863362

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate (CID 91978759) is methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(C)cc1C.
What is the InChIKey of methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate?
The InChIKey is KOTSKKYJFZLKQL-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-5-10(9(2)6-8)7-11(13)12(14)15-3/h4-6,11H,7,13H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate?
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate has a molecular weight of 207.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate is sourced from PubChem (CID 91978759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).