2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide

C25H34N2O2S — CID 132710535

IUPAC2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C25H34N2O2S/c1-6-22(24(29)26-25(3,4)5)27(16-20-12-8-7-9-13-20)23(28)18-30-17-21-14-10-11-19(2)15-21/h7-15,22H,6,16-18H2,1-5H3,(H,26,29)
InChIKeyQFZMEYRFUFQHLW-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.95
Rot. Bonds9

About 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide

2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide (PubChem CID 132710535) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
PubChem CID132710535
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C25H34N2O2S/c1-6-22(24(29)26-25(3,4)5)27(16-20-12-8-7-9-13-20)23(28)18-30-17-21-14-10-11-19(2)15-21/h7-15,22H,6,16-18H2,1-5H3,(H,26,29)
InChIKeyQFZMEYRFUFQHLW-UHFFFAOYSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715282
N-tert-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132719920
N-tert-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132718188
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100652449
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147097
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132716009
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669046
(2S)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641213
(2R)-2-[benzyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100641171
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132726966
N-tert-butyl-2-[[2-(2-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132704509

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide (CID 132710535) is 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide?
The InChIKey is QFZMEYRFUFQHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-6-22(24(29)26-25(3,4)5)27(16-20-12-8-7-9-13-20)23(28)18-30-17-21-14-10-11-19(2)15-21/h7-15,22H,6,16-18H2,1-5H3,(H,26,29).
What are the key properties of 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide?
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide has a molecular weight of 426.63 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132710535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).