(4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one

C25H24N4O4 — CID 90223760

About (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 90223760) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one
• PubChem CID: 90223760
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(CC[C@H](N=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccccc12
• InChI: InChI=1S/C25H24N4O4/c1-32-23-14-12-18(20-9-5-6-10-21(20)23)11-13-22(27-28-26)24(30)29-19(16-33-25(29)31)15-17-7-3-2-4-8-17/h2-10,12,14,19,22H,11,13,15-16H2,1H3/t19-,22-/m0/s1
• InChIKey: UUBWUMRVPRELTF-UGKGYDQZSA-N
• XLogP: 5.05
• TPSA: 104.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 90223760) is (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one is COc1ccc(CC[C@H](N=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccccc12.

What is the InChIKey of (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one?

The InChIKey is UUBWUMRVPRELTF-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-32-23-14-12-18(20-9-5-6-10-21(20)23)11-13-22(27-28-26)24(30)29-19(16-33-25(29)31)15-17-7-3-2-4-8-17/h2-10,12,14,19,22H,11,13,15-16H2,1H3/t19-,22-/m0/s1.

What are the key properties of (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one?

(4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 444.49 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S)-2-azido-4-(4-methoxynaphthalen-1-yl)butanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90223760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).