2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid

C8H13FN2O7S — CID 88501868

IUPAC2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid
SMILESCC(F)S(=O)(=O)COC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C8H13FN2O7S/c1-5(9)19(16,17)4-18-8(15)11-2-6(12)10-3-7(13)14/h5H,2-4H2,1H3,(H,10,12)(H,11,15)(H,13,14)
InChIKeyDRWLCUBYUXAUPE-UHFFFAOYSA-N
MW300.26 g/mol
LogP-1.40
Rot. Bonds7

About 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid

2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid (PubChem CID 88501868) has the molecular formula C8H13FN2O7S and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid
PubChem CID88501868
Molecular FormulaC8H13FN2O7S
Molecular Weight300.26 g/mol
Exact Mass300.04
IUPAC Name2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid
SMILESCC(F)S(=O)(=O)COC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C8H13FN2O7S/c1-5(9)19(16,17)4-18-8(15)11-2-6(12)10-3-7(13)14/h5H,2-4H2,1H3,(H,10,12)(H,11,15)(H,13,14)
InChIKeyDRWLCUBYUXAUPE-UHFFFAOYSA-N
XLogP-1.40
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid (CID 88501868) is 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid is CC(F)S(=O)(=O)COC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid?
The InChIKey is DRWLCUBYUXAUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O7S/c1-5(9)19(16,17)4-18-8(15)11-2-6(12)10-3-7(13)14/h5H,2-4H2,1H3,(H,10,12)(H,11,15)(H,13,14).
What are the key properties of 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid?
2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid has a molecular weight of 300.26 g/mol, XLogP of -1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-fluoroethylsulfonylmethoxycarbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 88501868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).