2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide

C22H28N2O3S — CID 132661305

IUPAC2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-20(22(26)23-2)24(14-17-8-6-5-7-9-17)21(25)16-28-15-18-10-12-19(27-3)13-11-18/h5-13,20H,4,14-16H2,1-3H3,(H,23,26)
InChIKeySJZARQCVBVDYSO-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.48
Rot. Bonds10

About 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide

2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide (PubChem CID 132661305) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
PubChem CID132661305
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-20(22(26)23-2)24(14-17-8-6-5-7-9-17)21(25)16-28-15-18-10-12-19(27-3)13-11-18/h5-13,20H,4,14-16H2,1-3H3,(H,23,26)
InChIKeySJZARQCVBVDYSO-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132944535
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132673242
2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616236
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557337
(2S)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100604511
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-methylbutanamide
CID 132655548
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132669600
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671830
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100613268
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671892
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132727478

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide (CID 132661305) is 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The InChIKey is SJZARQCVBVDYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-20(22(26)23-2)24(14-17-8-6-5-7-9-17)21(25)16-28-15-18-10-12-19(27-3)13-11-18/h5-13,20H,4,14-16H2,1-3H3,(H,23,26).
What are the key properties of 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide has a molecular weight of 400.54 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132661305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).