(2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid

C13H19FN2O6 — CID 52911760

IUPAC(2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid
SMILESC[C@@H](O)CN.O=C(O)[C@H](O)[C@@H](O)C(=O)Nc1ccccc1F
InChIInChI=1S/C10H10FNO5.C3H9NO/c11-5-3-1-2-4-6(5)12-9(15)7(13)8(14)10(16)17;1-3(5)2-4/h1-4,7-8,13-14H,(H,12,15)(H,16,17);3,5H,2,4H2,1H3/t7-,8-;3-/m11/s1
InChIKeyUPUIPZRNRZDUTN-XMDFNIDHSA-N
MW318.30 g/mol
LogP-1.10
Rot. Bonds5

About (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid

(2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 52911760) has the molecular formula C13H19FN2O6 and a molecular weight of 318.30 g/mol. Its IUPAC name is (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID52911760
Molecular FormulaC13H19FN2O6
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name(2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid
SMILESC[C@@H](O)CN.O=C(O)[C@H](O)[C@@H](O)C(=O)Nc1ccccc1F
InChIInChI=1S/C10H10FNO5.C3H9NO/c11-5-3-1-2-4-6(5)12-9(15)7(13)8(14)10(16)17;1-3(5)2-4/h1-4,7-8,13-14H,(H,12,15)(H,16,17);3,5H,2,4H2,1H3/t7-,8-;3-/m11/s1
InChIKeyUPUIPZRNRZDUTN-XMDFNIDHSA-N
XLogP-1.10
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.30
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

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CID 24707617
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2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817
3-(1-aminopropan-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 66220595
N-(2-fluorophenyl)-2-phenylsulfanylpropanamide
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CID 66242283
2-amino-N-(2-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119262319
(2R,3S,4R,5R)-N-(2-fluorophenyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 72548624
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
N-(2-fluorophenyl)-2-hydroxy-2-phenylacetamide
CID 82130440
1-(1-aminobutan-2-yl)-3-(2-fluorophenyl)urea
CID 63767489
2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354206

Frequently Asked Questions

What is the IUPAC name of (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid (CID 52911760) is (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid is C[C@@H](O)CN.O=C(O)[C@H](O)[C@@H](O)C(=O)Nc1ccccc1F.
What is the InChIKey of (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is UPUIPZRNRZDUTN-XMDFNIDHSA-N. The full InChI is InChI=1S/C10H10FNO5.C3H9NO/c11-5-3-1-2-4-6(5)12-9(15)7(13)8(14)10(16)17;1-3(5)2-4/h1-4,7-8,13-14H,(H,12,15)(H,16,17);3,5H,2,4H2,1H3/t7-,8-;3-/m11/s1.
What are the key properties of (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid?
(2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 318.30 g/mol, XLogP of -1.10, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-aminopropan-2-ol;(2R,3R)-4-(2-fluoroanilino)-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 52911760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).