(2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid

C10H11F2NO3 — CID 170897243

IUPAC(2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid
SMILESCN[C@@H](COc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C10H11F2NO3/c1-13-7(10(14)15)5-16-8-4-2-3-6(11)9(8)12/h2-4,7,13H,5H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyRNXQHCVEXSIPBQ-ZETCQYMHSA-N
MW231.20 g/mol
LogP1.02
Rot. Bonds5

About (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid

(2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid (PubChem CID 170897243) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid
PubChem CID170897243
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid
SMILESCN[C@@H](COc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C10H11F2NO3/c1-13-7(10(14)15)5-16-8-4-2-3-6(11)9(8)12/h2-4,7,13H,5H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyRNXQHCVEXSIPBQ-ZETCQYMHSA-N
XLogP1.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-acetamido-3-(2,3-difluorophenoxy)propanoate
CID 65443788
(2S)-3-(2-chlorophenoxy)-2-(methylamino)propanoic acid
CID 142490833
3-(3-ethoxyphenoxy)-2-(methylamino)propanoic acid
CID 62337887
1-(2,3-difluorophenoxy)-N-methylpentan-2-amine
CID 63038671
ethyl 2-amino-3-(2,3-difluorophenoxy)propanoate
CID 55144001
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
CID 62273170
(2R)-1-(2,3-difluorophenoxy)propan-2-amine
CID 79006344
methyl 3-(2-carbamoyl-3-fluorophenoxy)-2-methylpropanoate
CID 43609465
3-(2,3-difluorophenoxy)propane-1,2-diol
CID 79838719
1-(2,3-difluorophenoxy)-3-(ethylamino)propan-2-ol
CID 63038505
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid (CID 170897243) is (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid is CN[C@@H](COc1cccc(F)c1F)C(=O)O.
What is the InChIKey of (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid?
The InChIKey is RNXQHCVEXSIPBQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-13-7(10(14)15)5-16-8-4-2-3-6(11)9(8)12/h2-4,7,13H,5H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid?
(2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid has a molecular weight of 231.20 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-difluorophenoxy)-2-(methylamino)propanoic acid is sourced from PubChem (CID 170897243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).