2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid

C14H18FNO6S — CID 122101480

IUPAC2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
SMILESCOC(=O)Cc1ccc(S(=O)(=O)N(CC(=O)O)C(C)C)cc1F
InChIInChI=1S/C14H18FNO6S/c1-9(2)16(8-13(17)18)23(20,21)11-5-4-10(12(15)7-11)6-14(19)22-3/h4-5,7,9H,6,8H2,1-3H3,(H,17,18)
InChIKeyYRTFHKITKSZTAW-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.02
Rot. Bonds7

About 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid

2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 122101480) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
PubChem CID122101480
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
SMILESCOC(=O)Cc1ccc(S(=O)(=O)N(CC(=O)O)C(C)C)cc1F
InChIInChI=1S/C14H18FNO6S/c1-9(2)16(8-13(17)18)23(20,21)11-5-4-10(12(15)7-11)6-14(19)22-3/h4-5,7,9H,6,8H2,1-3H3,(H,17,18)
InChIKeyYRTFHKITKSZTAW-UHFFFAOYSA-N
XLogP1.02
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid (CID 122101480) is 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid is COC(=O)Cc1ccc(S(=O)(=O)N(CC(=O)O)C(C)C)cc1F.
What is the InChIKey of 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is YRTFHKITKSZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-9(2)16(8-13(17)18)23(20,21)11-5-4-10(12(15)7-11)6-14(19)22-3/h4-5,7,9H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid?
2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 347.36 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122101480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).