3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide

C13H18N2O4S2 — CID 124843564

IUPAC3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide
SMILESCS[C@H](C(=O)NCCC(=O)NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H18N2O4S2/c1-20-12(10-6-4-3-5-7-10)13(17)14-9-8-11(16)15-21(2,18)19/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyDXRKXDMYSYVYHM-LBPRGKRZSA-N
MW330.43 g/mol
LogP0.67
Rot. Bonds7

About 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide

3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide (PubChem CID 124843564) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide
PubChem CID124843564
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide
SMILESCS[C@H](C(=O)NCCC(=O)NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H18N2O4S2/c1-20-12(10-6-4-3-5-7-10)13(17)14-9-8-11(16)15-21(2,18)19/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyDXRKXDMYSYVYHM-LBPRGKRZSA-N
XLogP0.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide 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

3-[(2-methylsulfanyl-2-phenylacetyl)amino]propanoic acid
CID 119350905
[3-(methanesulfonamido)-3-oxopropyl]carbamic acid
CID 87207145
(2R)-N-methylsulfonyl-2-phenylbutanamide
CID 94188019
3-[[2-(2-chloro-3-methylphenyl)acetyl]amino]-N-methylsulfonylpropanamide
CID 119051620
(2R)-2-methylsulfanyl-2-phenylacetamide
CID 101026307
5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
CID 119234592
(2R)-2-amino-N-[2-(methanesulfonamido)ethyl]-2-phenylacetamide
CID 61156610
N-(1-aminohexan-2-yl)-2-methylsulfanyl-2-phenylacetamide
CID 119667243
benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate
CID 54570824
3-[[(2R)-2-amino-2-phenylacetyl]amino]-N-tert-butylpropanamide
CID 103796335
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
N-[3-oxo-3-(propylamino)propyl]-3,3-diphenylpropanamide
CID 60551468

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide (CID 124843564) is 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide is CS[C@H](C(=O)NCCC(=O)NS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide?
The InChIKey is DXRKXDMYSYVYHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-20-12(10-6-4-3-5-7-10)13(17)14-9-8-11(16)15-21(2,18)19/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m0/s1.
What are the key properties of 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide?
3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide has a molecular weight of 330.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-methylsulfanyl-2-phenylacetyl]amino]-N-methylsulfonylpropanamide is sourced from PubChem (CID 124843564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).