(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide

C22H28N2O2S — CID 100568540

IUPAC(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C22H28N2O2S/c1-16-9-11-20(12-10-16)27-14-13-21(25)24(18(3)22(26)23-4)15-19-8-6-5-7-17(19)2/h5-12,18H,13-15H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyURJBXOBWYZSZGZ-SFHVURJKSA-N
MW384.55 g/mol
LogP3.95
Rot. Bonds8

About (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide

(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide (PubChem CID 100568540) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
PubChem CID100568540
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C22H28N2O2S/c1-16-9-11-20(12-10-16)27-14-13-21(25)24(18(3)22(26)23-4)15-19-8-6-5-7-17(19)2/h5-12,18H,13-15H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyURJBXOBWYZSZGZ-SFHVURJKSA-N
XLogP3.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 100621984
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100524709
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 100561658
2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-methylpropanamide
CID 132655657
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132665951
2-[(2-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylpropanamide
CID 132660980
(2R)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
CID 100670247
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132665972
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-3,3-diphenylpropanamide
CID 132664613
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100558400
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676022
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-methylphenyl)methyl]butanamide
CID 100531529

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The IUPAC name of (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide (CID 100568540) is (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The canonical SMILES for (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide is CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
The InChIKey is URJBXOBWYZSZGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-16-9-11-20(12-10-16)27-14-13-21(25)24(18(3)22(26)23-4)15-19-8-6-5-7-17(19)2/h5-12,18H,13-15H2,1-4H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?
(2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide has a molecular weight of 384.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide is sourced from PubChem (CID 100568540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).