(3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one

C13H14FN3OS — CID 90666279

IUPAC(3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H14FN3OS/c14-9-1-3-11(4-2-9)19-7-13(18)12(15)5-10-6-16-8-17-10/h1-4,6,8,12H,5,7,15H2,(H,16,17)/t12-/m0/s1
InChIKeyXRHAULVEKIJBDS-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.78
Rot. Bonds6

About (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one

(3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one (PubChem CID 90666279) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one
PubChem CID90666279
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name(3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H14FN3OS/c14-9-1-3-11(4-2-9)19-7-13(18)12(15)5-10-6-16-8-17-10/h1-4,6,8,12H,5,7,15H2,(H,16,17)/t12-/m0/s1
InChIKeyXRHAULVEKIJBDS-LBPRGKRZSA-N
XLogP1.78
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one 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

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one
CID 90666277
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one?
The IUPAC name of (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one (CID 90666279) is (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one?
The canonical SMILES for (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one is N[C@@H](Cc1cnc[nH]1)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one?
The InChIKey is XRHAULVEKIJBDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14FN3OS/c14-9-1-3-11(4-2-9)19-7-13(18)12(15)5-10-6-16-8-17-10/h1-4,6,8,12H,5,7,15H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one?
(3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one has a molecular weight of 279.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one is sourced from PubChem (CID 90666279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).