(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C27H38N2O3 — CID 100713930

About (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100713930) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100713930
• Molecular Formula: C27H38N2O3
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.29
• IUPAC Name: (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C27H38N2O3/c1-19(2)28-26(31)20(3)29(18-22-9-8-10-24(17-22)32-7)25(30)16-13-21-11-14-23(15-12-21)27(4,5)6/h8-12,14-15,17,19-20H,13,16,18H2,1-7H3,(H,28,31)/t20-/m0/s1
• InChIKey: ZRJODFHCRSHNLA-FQEVSTJZSA-N
• XLogP: 4.87
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100713930) is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CCc2ccc(C(C)(C)C)cc2)[C@@H](C)C(=O)NC(C)C)c1.

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

The InChIKey is ZRJODFHCRSHNLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-19(2)28-26(31)20(3)29(18-22-9-8-10-24(17-22)32-7)25(30)16-13-21-11-14-23(15-12-21)27(4,5)6/h8-12,14-15,17,19-20H,13,16,18H2,1-7H3,(H,28,31)/t20-/m0/s1.

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

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 438.61 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100713930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).