(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide

C22H28N2O3S — CID 100516598

IUPAC(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-4-13-23-22(26)17(2)24(15-18-9-8-10-19(14-18)27-3)21(25)16-28-20-11-6-5-7-12-20/h5-12,14,17H,4,13,15-16H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeyLFXXOPYWHQMBTL-QGZVFWFLSA-N
MW400.54 g/mol
LogP3.73
Rot. Bonds10

About (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide

(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide (PubChem CID 100516598) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
PubChem CID100516598
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-4-13-23-22(26)17(2)24(15-18-9-8-10-19(14-18)27-3)21(25)16-28-20-11-6-5-7-12-20/h5-12,14,17H,4,13,15-16H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeyLFXXOPYWHQMBTL-QGZVFWFLSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-methylpropanamide
CID 132655936
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100516859
(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521488
(2R)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521771
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516786
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132669586
N-ethyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 132655662
(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 100604462
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132711062
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523039
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 100588455
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522597

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide (CID 100516598) is (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSc1ccccc1.
What is the InChIKey of (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide?
The InChIKey is LFXXOPYWHQMBTL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-13-23-22(26)17(2)24(15-18-9-8-10-19(14-18)27-3)21(25)16-28-20-11-6-5-7-12-20/h5-12,14,17H,4,13,15-16H2,1-3H3,(H,23,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide?
(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide has a molecular weight of 400.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100516598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).