(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide

C21H26N2O2S — CID 100561658

IUPAC(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C21H26N2O2S/c1-16-9-11-19(12-10-16)26-14-13-20(24)23(17(2)21(25)22-3)15-18-7-5-4-6-8-18/h4-12,17H,13-15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyVRGMLUJHALHLIJ-KRWDZBQOSA-N
MW370.52 g/mol
LogP3.64
Rot. Bonds8

About (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide

(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide (PubChem CID 100561658) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
PubChem CID100561658
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C21H26N2O2S/c1-16-9-11-19(12-10-16)26-14-13-20(24)23(17(2)21(25)22-3)15-18-7-5-4-6-8-18/h4-12,17H,13-15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyVRGMLUJHALHLIJ-KRWDZBQOSA-N
XLogP3.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 132655657
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516374
(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100568540
(2R)-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 100621984
N-ethyl-2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 132658024
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616909
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516244
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516233
(2S)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516253
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100674634
N-cyclopentyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611644
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide (CID 100561658) is (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide?
The InChIKey is VRGMLUJHALHLIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-16-9-11-19(12-10-16)26-14-13-20(24)23(17(2)21(25)22-3)15-18-7-5-4-6-8-18/h4-12,17H,13-15H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide?
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide has a molecular weight of 370.52 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100561658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).