(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

C8H15FN4O6 — CID 18635630

IUPAC(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
SMILESNC(=O)C(F)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C4H7FN2O3.C4H8N2O3/c5-1(3(7)8)2(6)4(9)10;5-2(4(8)9)1-3(6)7/h1-2H,6H2,(H2,7,8)(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9)/t1?,2-;2-/m00/s1
InChIKeyKXRBGBWBUIRBPL-ZZDBLREXSA-N
MW282.23 g/mol
LogP-3.50
Rot. Bonds6

About (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (PubChem CID 18635630) has the molecular formula C8H15FN4O6 and a molecular weight of 282.23 g/mol. Its IUPAC name is (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
PubChem CID18635630
Molecular FormulaC8H15FN4O6
Molecular Weight282.23 g/mol
Exact Mass282.10
IUPAC Name(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
SMILESNC(=O)C(F)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C4H7FN2O3.C4H8N2O3/c5-1(3(7)8)2(6)4(9)10;5-2(4(8)9)1-3(6)7/h1-2H,6H2,(H2,7,8)(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9)/t1?,2-;2-/m00/s1
InChIKeyKXRBGBWBUIRBPL-ZZDBLREXSA-N
XLogP-3.50
TPSA212.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.23
LogP ≤ 5-3.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The IUPAC name of (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (CID 18635630) is (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The canonical SMILES for (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is NC(=O)C(F)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
The InChIKey is KXRBGBWBUIRBPL-ZZDBLREXSA-N. The full InChI is InChI=1S/C4H7FN2O3.C4H8N2O3/c5-1(3(7)8)2(6)4(9)10;5-2(4(8)9)1-3(6)7/h1-2H,6H2,(H2,7,8)(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9)/t1?,2-;2-/m00/s1.
What are the key properties of (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?
(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid has a molecular weight of 282.23 g/mol, XLogP of -3.50, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 18635630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).