3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid

C8H14F2N2O5 — CID 107481849

IUPAC3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNC(=O)N(CCO)CC(F)F
InChIInChI=1S/C8H14F2N2O5/c9-6(10)4-12(1-2-13)8(17)11-3-5(14)7(15)16/h5-6,13-14H,1-4H2,(H,11,17)(H,15,16)
InChIKeyYVSHRSKBLDJDCE-UHFFFAOYSA-N
MW256.20 g/mol
LogP-1.30
Rot. Bonds7

About 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid

3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107481849) has the molecular formula C8H14F2N2O5 and a molecular weight of 256.20 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID107481849
Molecular FormulaC8H14F2N2O5
Molecular Weight256.20 g/mol
Exact Mass256.09
IUPAC Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNC(=O)N(CCO)CC(F)F
InChIInChI=1S/C8H14F2N2O5/c9-6(10)4-12(1-2-13)8(17)11-3-5(14)7(15)16/h5-6,13-14H,1-4H2,(H,11,17)(H,15,16)
InChIKeyYVSHRSKBLDJDCE-UHFFFAOYSA-N
XLogP-1.30
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Carbamoylamino)-2-hydroxypropanoic acid
CID 54356605
2-Hydroxy-3-(trifluoroacetamido)propanoic acid
CID 19435775
(2S)-2-hydroxy-3-(trifluoroacetamido)propanoic acid
CID 22855356
4-(2,2,2-Trifluoroethylcarbamoyl)morpholine-2-carboxylic acid
CID 61736047
4-(3,3,3-Trifluoropropylcarbamoyl)morpholine-2-carboxylic acid
CID 63227863
4-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]morpholine-2-carboxylic acid
CID 63834247
2-Hydroxy-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164903
2-Hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164904
2-Hydroxy-3-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 66165207
2-Hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 66165736
2-Hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 66166153
2-Hydroxy-3-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
CID 66166588

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid (CID 107481849) is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid is O=C(O)C(O)CNC(=O)N(CCO)CC(F)F.
What is the InChIKey of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is YVSHRSKBLDJDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O5/c9-6(10)4-12(1-2-13)8(17)11-3-5(14)7(15)16/h5-6,13-14H,1-4H2,(H,11,17)(H,15,16).
What are the key properties of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid?
3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 256.20 g/mol, XLogP of -1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107481849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).