4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid

C9H16F2N2O5 — CID 107841575

IUPAC4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNC(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O5/c10-7(11)5-13(3-4-14)9(18)12-2-1-6(15)8(16)17/h6-7,14-15H,1-5H2,(H,12,18)(H,16,17)
InChIKeyDXHUBMWJTXIINJ-UHFFFAOYSA-N
MW270.23 g/mol
LogP-0.91
Rot. Bonds8

About 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid

4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107841575) has the molecular formula C9H16F2N2O5 and a molecular weight of 270.23 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID107841575
Molecular FormulaC9H16F2N2O5
Molecular Weight270.23 g/mol
Exact Mass270.10
IUPAC Name4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNC(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O5/c10-7(11)5-13(3-4-14)9(18)12-2-1-6(15)8(16)17/h6-7,14-15H,1-5H2,(H,12,18)(H,16,17)
InChIKeyDXHUBMWJTXIINJ-UHFFFAOYSA-N
XLogP-0.91
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[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
2-Hydroxy-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66166743
2-Hydroxy-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 66167554
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66168052
(2S)-4-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 105918999
4-[2-(2,2-Difluoroethoxy)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 105919088
(2S)-2-hydroxy-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)butanoic acid
CID 105945076
3-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106110634

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid (CID 107841575) is 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid is O=C(O)C(O)CCNC(=O)N(CCO)CC(F)F.
What is the InChIKey of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is DXHUBMWJTXIINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O5/c10-7(11)5-13(3-4-14)9(18)12-2-1-6(15)8(16)17/h6-7,14-15H,1-5H2,(H,12,18)(H,16,17).
What are the key properties of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid?
4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 270.23 g/mol, XLogP of -0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107841575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).