(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C24H33N3O5S — CID 100712599

About (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100712599) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100712599
• Molecular Formula: C24H33N3O5S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.21
• IUPAC Name: (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C24H33N3O5S/c1-17(2)25-24(29)19(4)26(15-20-8-7-9-22(14-20)32-5)23(28)16-27(33(6,30)31)21-12-10-18(3)11-13-21/h7-14,17,19H,15-16H2,1-6H3,(H,25,29)/t19-/m0/s1
• InChIKey: TZCKLZRTDNZBHU-IBGZPJMESA-N
• XLogP: 2.71
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 100712599) is (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1.

What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is TZCKLZRTDNZBHU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-17(2)25-24(29)19(4)26(15-20-8-7-9-22(14-20)32-5)23(28)16-27(33(6,30)31)21-12-10-18(3)11-13-21/h7-14,17,19H,15-16H2,1-6H3,(H,25,29)/t19-/m0/s1.

What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 475.61 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100712599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).