(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide

C22H28N2O2S — CID 100663170

IUPAC(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C22H28N2O2S/c1-16(2)23-22(26)18(4)24(14-19-12-10-17(3)11-13-19)21(25)15-27-20-8-6-5-7-9-20/h5-13,16,18H,14-15H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyQWKCKJSTOAGUET-SFHVURJKSA-N
MW384.55 g/mol
LogP4.03
Rot. Bonds8

About (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide

(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100663170) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
PubChem CID100663170
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C22H28N2O2S/c1-16(2)23-22(26)18(4)24(14-19-12-10-17(3)11-13-19)21(25)15-27-20-8-6-5-7-9-20/h5-13,16,18H,14-15H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyQWKCKJSTOAGUET-SFHVURJKSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100638974
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 100698419
(2S)-2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100645911
(2S)-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-N-propan-2-ylpropanamide
CID 100663135
2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132985536
2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-butan-2-ylpropanamide
CID 133173320
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
CID 100727213
2-[2-phenylethyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
CID 132658025
2-[(4-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-methylpropanamide
CID 132654274
(2R)-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100669069
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100663967
N-ethyl-2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 132658024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide (CID 100663170) is (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide is Cc1ccc(CN(C(=O)CSc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is QWKCKJSTOAGUET-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-16(2)23-22(26)18(4)24(14-19-12-10-17(3)11-13-19)21(25)15-27-20-8-6-5-7-9-20/h5-13,16,18H,14-15H2,1-4H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide?
(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 384.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100663170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).