(2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide

C19H22N2O2S — CID 97216568

IUPAC(2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide
SMILESCSC[C@H](C(=O)NCc1cccc(NC(C)=O)c1)c1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-14(22)21-17-10-6-7-15(11-17)12-20-19(23)18(13-24-2)16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,20,23)(H,21,22)/t18-/m0/s1
InChIKeyIZDSWLABSXRUCV-SFHVURJKSA-N
MW342.46 g/mol
LogP3.41
Rot. Bonds7

About (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide

(2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide (PubChem CID 97216568) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide
PubChem CID97216568
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide
SMILESCSC[C@H](C(=O)NCc1cccc(NC(C)=O)c1)c1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-14(22)21-17-10-6-7-15(11-17)12-20-19(23)18(13-24-2)16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,20,23)(H,21,22)/t18-/m0/s1
InChIKeyIZDSWLABSXRUCV-SFHVURJKSA-N
XLogP3.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688
N-[3-[[(2-methoxy-2-phenylacetyl)amino]methyl]phenyl]-3-methylbutanamide
CID 60589103
N-[(3-aminophenyl)methyl]-2-phenylbutanamide
CID 62499796
N-[(3-acetamidophenyl)methyl]-2-amino-3-methylpentanamide;hydrochloride
CID 119706304
N-[[3-(1-hydroxyethenylamino)phenyl]methyl]acetamide
CID 118883103
N-(3-ethylphenyl)-2-phenylbutanamide
CID 2931545
N-[3-[[[(E)-3-phenylprop-2-enyl]carbamoylamino]methyl]phenyl]acetamide
CID 75533226
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
N-methyl-3-[(2-phenylbutanoylamino)methyl]benzamide
CID 46592660
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide (CID 97216568) is (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide is CSC[C@H](C(=O)NCc1cccc(NC(C)=O)c1)c1ccccc1.
What is the InChIKey of (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide?
The InChIKey is IZDSWLABSXRUCV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-14(22)21-17-10-6-7-15(11-17)12-20-19(23)18(13-24-2)16-8-4-3-5-9-16/h3-11,18H,12-13H2,1-2H3,(H,20,23)(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide?
(2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide has a molecular weight of 342.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-acetamidophenyl)methyl]-3-methylsulfanyl-2-phenylpropanamide is sourced from PubChem (CID 97216568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).