2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid

C11H13F2NO3S — CID 18381729

IUPAC2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccccc1OC(F)F)C(=O)O
InChIInChI=1S/C11H13F2NO3S/c12-11(13)17-9-4-2-1-3-7(9)5-18-6-8(14)10(15)16/h1-4,8,11H,5-6,14H2,(H,15,16)
InChIKeyJWQJOCFTMRGQPT-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.93
Rot. Bonds7

About 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid

2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid (PubChem CID 18381729) has the molecular formula C11H13F2NO3S and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
PubChem CID18381729
Molecular FormulaC11H13F2NO3S
Molecular Weight277.29 g/mol
Exact Mass277.06
IUPAC Name2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccccc1OC(F)F)C(=O)O
InChIInChI=1S/C11H13F2NO3S/c12-11(13)17-9-4-2-1-3-7(9)5-18-6-8(14)10(15)16/h1-4,8,11H,5-6,14H2,(H,15,16)
InChIKeyJWQJOCFTMRGQPT-UHFFFAOYSA-N
XLogP1.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408325
4-(2-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408324
4-(3-(Trifluoromethoxy)benzylthio)-2-aminobutanoic acid
CID 44408245
(2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 71719340
H-Cys(pMeOBzl)-OH
CID 7009563
(2R)-2-amino-3-[9-[4-(trifluoromethyl)phenyl]xanthen-9-yl]sulfanylpropanoic acid
CID 122195350
(3-Amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide
CID 45266258
(2S)-3-[(2-methoxyphenyl)methylsulfanyl]-2-(oxaloamino)propanoic acid
CID 56663048
S-(methoxytrityl)-L-cysteine
CID 67126813
(R)-2-Amino-3-(4-methoxy-benzylsulfanyl)propionic acid methyl ester
CID 14390800
(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid
CID 15453672
3,3,3-Trifluoro-2-[(2-methoxyphenyl)methylsulfanylmethyl]propanoic acid
CID 20428639

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid (CID 18381729) is 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid is NC(CSCc1ccccc1OC(F)F)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is JWQJOCFTMRGQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S/c12-11(13)17-9-4-2-1-3-7(9)5-18-6-8(14)10(15)16/h1-4,8,11H,5-6,14H2,(H,15,16).
What are the key properties of 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid?
2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 277.29 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 18381729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).