(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid

C7H12F2N2O4 — CID 104966469

IUPAC(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C7H12F2N2O4/c1-3(12)5(6(13)14)11-7(15)10-2-4(8)9/h3-5,12H,2H2,1H3,(H,13,14)(H2,10,11,15)/t3-,5+/m1/s1
InChIKeyXSHJHKGKNDMGBA-WUJLRWPWSA-N
MW226.18 g/mol
LogP-0.62
Rot. Bonds5

About (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid (PubChem CID 104966469) has the molecular formula C7H12F2N2O4 and a molecular weight of 226.18 g/mol. Its IUPAC name is (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
PubChem CID104966469
Molecular FormulaC7H12F2N2O4
Molecular Weight226.18 g/mol
Exact Mass226.08
IUPAC Name(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C7H12F2N2O4/c1-3(12)5(6(13)14)11-7(15)10-2-4(8)9/h3-5,12H,2H2,1H3,(H,13,14)(H2,10,11,15)/t3-,5+/m1/s1
InChIKeyXSHJHKGKNDMGBA-WUJLRWPWSA-N
XLogP-0.62
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
(2S)-2-(2,2-difluoroethylcarbamoylamino)propanoic acid
CID 115408123
1-(2,2-difluoroethyl)-3-propan-2-ylurea
CID 87414397
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966520
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628
3-hydroxy-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 61408614

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid (CID 104966469) is (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)NCC(F)F)C(=O)O.
What is the InChIKey of (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid?
The InChIKey is XSHJHKGKNDMGBA-WUJLRWPWSA-N. The full InChI is InChI=1S/C7H12F2N2O4/c1-3(12)5(6(13)14)11-7(15)10-2-4(8)9/h3-5,12H,2H2,1H3,(H,13,14)(H2,10,11,15)/t3-,5+/m1/s1.
What are the key properties of (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid has a molecular weight of 226.18 g/mol, XLogP of -0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 104966469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).