2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid

C13H15FN2O4S — CID 122072208

IUPAC2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1C#N
InChIInChI=1S/C13H15FN2O4S/c1-9(2)16(7-13(17)18)21(19,20)8-10-3-4-12(14)5-11(10)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyDIUPSZUQOJKPIC-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.32
Rot. Bonds6

About 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid

2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid (PubChem CID 122072208) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid
PubChem CID122072208
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1C#N
InChIInChI=1S/C13H15FN2O4S/c1-9(2)16(7-13(17)18)21(19,20)8-10-3-4-12(14)5-11(10)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyDIUPSZUQOJKPIC-UHFFFAOYSA-N
XLogP1.32
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyano-4-fluorophenyl)-N-(cyclopropylmethyl)-N-propan-2-ylmethanesulfonamide
CID 167754796
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
CID 60830012
(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid
CID 122069883
2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
CID 107440261
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60827819
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069693
4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
CID 122071103
3-(2-cyano-N-ethyl-4-fluoroanilino)butanoic acid
CID 63672917
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid (CID 122072208) is 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)S(=O)(=O)Cc1ccc(F)cc1C#N.
What is the InChIKey of 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is DIUPSZUQOJKPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-9(2)16(7-13(17)18)21(19,20)8-10-3-4-12(14)5-11(10)6-15/h3-5,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid?
2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122072208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).