(2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide

C23H25ClN2O5 — CID 93319166

About (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 93319166) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
• PubChem CID: 93319166
• Molecular Formula: C23H25ClN2O5
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.15
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21
• InChI: InChI=1S/C23H25ClN2O5/c1-4-14(2)25-23(29)15(3)26-18-11-16(9-10-21(18)31-13-22(26)28)19(27)12-30-20-8-6-5-7-17(20)24/h5-11,14-15H,4,12-13H2,1-3H3,(H,25,29)/t14-,15-/m0/s1
• InChIKey: UVIOEDNJBFOULU-GJZGRUSLSA-N
• XLogP: 3.63
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 93319166) is (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The InChIKey is UVIOEDNJBFOULU-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-4-14(2)25-23(29)15(3)26-18-11-16(9-10-21(18)31-13-22(26)28)19(27)12-30-20-8-6-5-7-17(20)24/h5-11,14-15H,4,12-13H2,1-3H3,(H,25,29)/t14-,15-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 444.92 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 93319166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).