(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide

C27H38N2O3 — CID 100663065

About (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide (PubChem CID 100663065) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
• PubChem CID: 100663065
• Molecular Formula: C27H38N2O3
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.29
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C
• InChI: InChI=1S/C27H38N2O3/c1-8-21(6)28-27(31)24(9-2)29(16-23-13-11-10-12-19(23)4)26(30)17-32-25-15-18(3)14-20(5)22(25)7/h10-15,21,24H,8-9,16-17H2,1-7H3,(H,28,31)/t21-,24+/m1/s1
• InChIKey: LDCJQPLEQCDHJU-QPPBQGQZSA-N
• XLogP: 5.02
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide (CID 100663065) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(C)cc(C)c1C.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?

The InChIKey is LDCJQPLEQCDHJU-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-8-21(6)28-27(31)24(9-2)29(16-23-13-11-10-12-19(23)4)26(30)17-32-25-15-18(3)14-20(5)22(25)7/h10-15,21,24H,8-9,16-17H2,1-7H3,(H,28,31)/t21-,24+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide has a molecular weight of 438.61 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100663065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).