methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C23H32N3O2S+ — CID 8558945

About methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 8558945) has the molecular formula C23H32N3O2S+ and a molecular weight of 414.60 g/mol. Its IUPAC name is methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
• PubChem CID: 8558945
• Molecular Formula: C23H32N3O2S+
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.22
• IUPAC Name: methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
• SMILES: CSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@@H](CC(C)C)c1ccccc1
• InChI: InChI=1S/C23H31N3O2S/c1-17(2)14-20(18-10-6-5-7-11-18)25-23(28)16-26(3)15-22(27)24-19-12-8-9-13-21(19)29-4/h5-13,17,20H,14-16H2,1-4H3,(H,24,27)(H,25,28)/p+1/t20-/m0/s1
• InChIKey: YUUMUXFTUJKIBP-FQEVSTJZSA-O
• XLogP: 2.77
• TPSA: 62.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?

The IUPAC name of methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 8558945) is methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

What is the SMILES notation for methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?

The canonical SMILES for methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@@H](CC(C)C)c1ccccc1.

What is the InChIKey of methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?

The InChIKey is YUUMUXFTUJKIBP-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H31N3O2S/c1-17(2)14-20(18-10-6-5-7-11-18)25-23(28)16-26(3)15-22(27)24-19-12-8-9-13-21(19)29-4/h5-13,17,20H,14-16H2,1-4H3,(H,24,27)(H,25,28)/p+1/t20-/m0/s1.

What are the key properties of methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?

methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 414.60 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8558945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).