(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid

C23H28N2O4 — CID 22870499

About (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid

(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid (PubChem CID 22870499) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
• PubChem CID: 22870499
• Molecular Formula: C23H28N2O4
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.20
• IUPAC Name: (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
• SMILES: CC[C@H](N[C@H]1COc2ccccc2N(Cc2ccc(C(C)C)cc2)C1=O)C(=O)O
• InChI: InChI=1S/C23H28N2O4/c1-4-18(23(27)28)24-19-14-29-21-8-6-5-7-20(21)25(22(19)26)13-16-9-11-17(12-10-16)15(2)3/h5-12,15,18-19,24H,4,13-14H2,1-3H3,(H,27,28)/t18-,19-/m0/s1
• InChIKey: BEFNOBQNCJQQGN-OALUTQOASA-N
• XLogP: 3.56
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid (CID 22870499) is (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid is CC[C@H](N[C@H]1COc2ccccc2N(Cc2ccc(C(C)C)cc2)C1=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid?

The InChIKey is BEFNOBQNCJQQGN-OALUTQOASA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-18(23(27)28)24-19-14-29-21-8-6-5-7-20(21)25(22(19)26)13-16-9-11-17(12-10-16)15(2)3/h5-12,15,18-19,24H,4,13-14H2,1-3H3,(H,27,28)/t18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid?

(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid has a molecular weight of 396.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid is sourced from PubChem (CID 22870499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).