2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid

C13H15F2NO4S — CID 119242659

IUPAC2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C13H15F2NO4S/c14-13(15)20-10-4-2-1-3-9(10)7-11(17)16-5-6-21-8-12(18)19/h1-4,13H,5-8H2,(H,16,17)(H,18,19)
InChIKeyHFUPATNHZRLXTJ-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.76
Rot. Bonds9

About 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242659) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242659
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C13H15F2NO4S/c14-13(15)20-10-4-2-1-3-9(10)7-11(17)16-5-6-21-8-12(18)19/h1-4,13H,5-8H2,(H,16,17)(H,18,19)
InChIKeyHFUPATNHZRLXTJ-UHFFFAOYSA-N
XLogP1.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 119242544
2-[2-[[2-(2-benzylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242594
2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241438
2-[2-[[2-(difluoromethoxy)phenyl]methylamino]-2-oxoethoxy]acetic acid
CID 60711310
2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119225812
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241468
5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid
CID 62965388
2-[2-(difluoromethoxy)phenyl]-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119535561
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119700388
3-[2-[2-(difluoromethoxy)phenyl]ethylcarbamoylamino]propanoic acid
CID 122011386
2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569362

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid (CID 119242659) is 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)Cc1ccccc1OC(F)F.
What is the InChIKey of 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is HFUPATNHZRLXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c14-13(15)20-10-4-2-1-3-9(10)7-11(17)16-5-6-21-8-12(18)19/h1-4,13H,5-8H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 319.33 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).