3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid

C11H12FNO5 — CID 171899442

IUPAC3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
SMILESNC(=O)CC(O)C(O)c1cccc(C(=O)O)c1F
InChIInChI=1S/C11H12FNO5/c12-9-5(2-1-3-6(9)11(17)18)10(16)7(14)4-8(13)15/h1-3,7,10,14,16H,4H2,(H2,13,15)(H,17,18)
InChIKeyLSXULABORRJYMR-UHFFFAOYSA-N
MW257.22 g/mol
LogP-0.21
Rot. Bonds5

About 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid

3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid (PubChem CID 171899442) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
PubChem CID171899442
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Name3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
SMILESNC(=O)CC(O)C(O)c1cccc(C(=O)O)c1F
InChIInChI=1S/C11H12FNO5/c12-9-5(2-1-3-6(9)11(17)18)10(16)7(14)4-8(13)15/h1-3,7,10,14,16H,4H2,(H2,13,15)(H,17,18)
InChIKeyLSXULABORRJYMR-UHFFFAOYSA-N
XLogP-0.21
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
3-[(1S)-1-amino-2-hydroxyethyl]-2-fluorobenzoic acid
CID 66514170
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171898729
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanamide
CID 171899877
4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171898930
4-(2-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898907
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-fluorobenzoic acid
CID 66510253

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid (CID 171899442) is 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid is NC(=O)CC(O)C(O)c1cccc(C(=O)O)c1F.
What is the InChIKey of 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid?
The InChIKey is LSXULABORRJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5/c12-9-5(2-1-3-6(9)11(17)18)10(16)7(14)4-8(13)15/h1-3,7,10,14,16H,4H2,(H2,13,15)(H,17,18).
What are the key properties of 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid?
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid has a molecular weight of 257.22 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid is sourced from PubChem (CID 171899442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).