(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one

C14H17N3OS — CID 90666277

IUPAC(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one
SMILESCc1ccc(SCC(=O)[C@@H](N)Cc2cnc[nH]2)cc1
InChIInChI=1S/C14H17N3OS/c1-10-2-4-12(5-3-10)19-8-14(18)13(15)6-11-7-16-9-17-11/h2-5,7,9,13H,6,8,15H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyCSFRDTFDEJLXEV-ZDUSSCGKSA-N
MW275.38 g/mol
LogP1.95
Rot. Bonds6

About (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one (PubChem CID 90666277) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one
PubChem CID90666277
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one
SMILESCc1ccc(SCC(=O)[C@@H](N)Cc2cnc[nH]2)cc1
InChIInChI=1S/C14H17N3OS/c1-10-2-4-12(5-3-10)19-8-14(18)13(15)6-11-7-16-9-17-11/h2-5,7,9,13H,6,8,15H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyCSFRDTFDEJLXEV-ZDUSSCGKSA-N
XLogP1.95
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-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-1-(4-fluorophenyl)sulfanyl-4-(1H-imidazol-5-yl)butan-2-one
CID 90666279
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
(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
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one?
The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one (CID 90666277) is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one?
The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one is Cc1ccc(SCC(=O)[C@@H](N)Cc2cnc[nH]2)cc1.
What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one?
The InChIKey is CSFRDTFDEJLXEV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-2-4-12(5-3-10)19-8-14(18)13(15)6-11-7-16-9-17-11/h2-5,7,9,13H,6,8,15H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one?
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one has a molecular weight of 275.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one is sourced from PubChem (CID 90666277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).