methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium

C20H28N3O2S+ — CID 9434176

About methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium

methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 9434176) has the molecular formula C20H28N3O2S+ and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium
• PubChem CID: 9434176
• Molecular Formula: C20H28N3O2S+
• Molecular Weight: 374.53 g/mol
• Exact Mass: 374.19
• IUPAC Name: methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium
• SMILES: Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+](C)Cc2sccc2C)cc1
• InChI: InChI=1S/C20H27N3O2S/c1-14-6-8-17(9-7-14)21-19(24)13-23(5)20(25)16(3)22(4)12-18-15(2)10-11-26-18/h6-11,16H,12-13H2,1-5H3,(H,21,24)/p+1/t16-/m0/s1
• InChIKey: ZIEYNHVAWXILFH-INIZCTEOSA-O
• XLogP: 1.87
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.53
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium?

The IUPAC name of methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium (CID 9434176) is methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium.

What is the SMILES notation for methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium?

The canonical SMILES for methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+](C)Cc2sccc2C)cc1.

What is the InChIKey of methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium?

The InChIKey is ZIEYNHVAWXILFH-INIZCTEOSA-O. The full InChI is InChI=1S/C20H27N3O2S/c1-14-6-8-17(9-7-14)21-19(24)13-23(5)20(25)16(3)22(4)12-18-15(2)10-11-26-18/h6-11,16H,12-13H2,1-5H3,(H,21,24)/p+1/t16-/m0/s1.

What are the key properties of methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium?

methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 374.53 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9434176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).