(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C24H31ClN2O3 — CID 100521089

About (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100521089) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 100521089
• Molecular Formula: C24H31ClN2O3
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.20
• IUPAC Name: (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C24H31ClN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-10-8-7-9-11-20)22(28)15-30-21-12-16(2)23(25)17(3)13-21/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19+/m0/s1
• InChIKey: RNFJLJKGMYQUPF-RBUKOAKNSA-N
• XLogP: 4.67
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100521089) is (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is RNFJLJKGMYQUPF-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-6-18(4)26-24(29)19(5)27(14-20-10-8-7-9-11-20)22(28)15-30-21-12-16(2)23(25)17(3)13-21/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19+/m0/s1.

What are the key properties of (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 430.98 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100521089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).