2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid

C12H12F2N2O4S — CID 107434815

IUPAC2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1ccccc1SC(F)F
InChIInChI=1S/C12H12F2N2O4S/c13-12(14)21-8-4-2-1-3-7(8)11(20)16(5-9(15)17)6-10(18)19/h1-4,12H,5-6H2,(H2,15,17)(H,18,19)
InChIKeyPZXXLRIKOAZRHQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.01
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid (PubChem CID 107434815) has the molecular formula C12H12F2N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
PubChem CID107434815
Molecular FormulaC12H12F2N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.05
IUPAC Name2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1ccccc1SC(F)F
InChIInChI=1S/C12H12F2N2O4S/c13-12(14)21-8-4-2-1-3-7(8)11(20)16(5-9(15)17)6-10(18)19/h1-4,12H,5-6H2,(H2,15,17)(H,18,19)
InChIKeyPZXXLRIKOAZRHQ-UHFFFAOYSA-N
XLogP1.01
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropylmethyl-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 43655584
2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
CID 43239805
2-amino-1-[2-(difluoromethylsulfanyl)phenyl]ethanone
CID 117309153
2-[(2-amino-2-oxoethyl)-(2,5-difluorobenzoyl)amino]acetic acid
CID 107433914
2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 79263048
2-[(2-amino-2-oxoethyl)-(2-hydroxy-3-methoxybenzoyl)amino]acetic acid
CID 107433916
2-[(2-amino-2-oxoethyl)-(quinoline-8-carbonyl)amino]acetic acid
CID 107433551
2-[carboxymethyl-(2-iodobenzoyl)amino]acetic acid
CID 63651599
2-[(2-bromobenzoyl)-(carboxymethyl)amino]acetic acid
CID 63649912
2-[(2-amino-2-oxoethyl)-(2,4-dihydroxybenzoyl)amino]acetic acid
CID 107434887
2-[(2-amino-2-oxoethyl)-[4-(difluoromethoxy)benzoyl]amino]acetic acid
CID 107434577
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid (CID 107434815) is 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)c1ccccc1SC(F)F.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid?
The InChIKey is PZXXLRIKOAZRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4S/c13-12(14)21-8-4-2-1-3-7(8)11(20)16(5-9(15)17)6-10(18)19/h1-4,12H,5-6H2,(H2,15,17)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid has a molecular weight of 318.30 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[2-(difluoromethylsulfanyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 107434815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).