methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate

C11H13F2NO3 — CID 171238466

IUPACmethyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(OC)c(F)c1F
InChIInChI=1S/C11H13F2NO3/c1-16-8-4-3-6(9(12)10(8)13)5-7(14)11(15)17-2/h3-4,7H,5,14H2,1-2H3/t7-/m0/s1
InChIKeyVTJAUBZLMDQGTJ-ZETCQYMHSA-N
MW245.22 g/mol
LogP1.02
Rot. Bonds4

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

methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate (PubChem CID 171238466) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
PubChem CID171238466
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Namemethyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(OC)c(F)c1F
InChIInChI=1S/C11H13F2NO3/c1-16-8-4-3-6(9(12)10(8)13)5-7(14)11(15)17-2/h3-4,7H,5,14H2,1-2H3/t7-/m0/s1
InChIKeyVTJAUBZLMDQGTJ-ZETCQYMHSA-N
XLogP1.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2,3-difluoro-4-methoxyphenyl)propan-1-ol
CID 170893663
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(5-fluoro-2-methoxyphenyl)propanehydrazide
CID 116848579
ethyl 2-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 170885221
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 2-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
methyl 2-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 83810004
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate (CID 171238466) is methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(OC)c(F)c1F.
What is the InChIKey of methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate?
The InChIKey is VTJAUBZLMDQGTJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-16-8-4-3-6(9(12)10(8)13)5-7(14)11(15)17-2/h3-4,7H,5,14H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate?
methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate has a molecular weight of 245.22 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 171238466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).