(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid

C11H12FNO3 — CID 97013866

IUPAC(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid
SMILESNC(=O)C[C@@H](CC(=O)O)c1ccccc1F
InChIInChI=1S/C11H12FNO3/c12-9-4-2-1-3-8(9)7(5-10(13)14)6-11(15)16/h1-4,7H,5-6H2,(H2,13,14)(H,15,16)/t7-/m0/s1
InChIKeyDBDSOWHYGRVYOS-ZETCQYMHSA-N
MW225.22 g/mol
LogP1.26
Rot. Bonds5

About (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid

(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid (PubChem CID 97013866) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid
PubChem CID97013866
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid
SMILESNC(=O)C[C@@H](CC(=O)O)c1ccccc1F
InChIInChI=1S/C11H12FNO3/c12-9-4-2-1-3-8(9)7(5-10(13)14)6-11(15)16/h1-4,7H,5-6H2,(H2,13,14)(H,15,16)/t7-/m0/s1
InChIKeyDBDSOWHYGRVYOS-ZETCQYMHSA-N
XLogP1.26
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
3-(2-fluorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82129844
5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid
CID 141246440
2-(2-fluorophenyl)butanedioic acid
CID 50990542
2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]butanediamide
CID 81380522
3-(2-chlorophenyl)pentanediamide
CID 13034531
3-(2-iodophenyl)pentanediamide
CID 20546578
(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826890
(2S)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718664
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
3-(2-methoxyphenyl)pentanediamide
CID 20546356
2-(aminomethyl)-4-(2-fluorophenyl)hexanoic acid
CID 69267183

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid (CID 97013866) is (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid is NC(=O)C[C@@H](CC(=O)O)c1ccccc1F.
What is the InChIKey of (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is DBDSOWHYGRVYOS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-9-4-2-1-3-8(9)7(5-10(13)14)6-11(15)16/h1-4,7H,5-6H2,(H2,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid?
(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 97013866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).