ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate

C25H29N3O7S — CID 92665468

About ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate (PubChem CID 92665468) has the molecular formula C25H29N3O7S and a molecular weight of 515.59 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
• PubChem CID: 92665468
• Molecular Formula: C25H29N3O7S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.17
• IUPAC Name: ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
• InChI: InChI=1S/C25H29N3O7S/c1-3-34-24(30)18-11-13-28(14-12-18)23(29)20(15-17-7-5-4-6-8-17)26-36(32,33)19-9-10-21-22(16-19)35-25(31)27(21)2/h4-10,16,18,20,26H,3,11-15H2,1-2H3/t20-/m0/s1
• InChIKey: VTSIRXRNUCMGPG-FQEVSTJZSA-N
• XLogP: 1.82
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate (CID 92665468) is ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1.

What is the InChIKey of ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?

The InChIKey is VTSIRXRNUCMGPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O7S/c1-3-34-24(30)18-11-13-28(14-12-18)23(29)20(15-17-7-5-4-6-8-17)26-36(32,33)19-9-10-21-22(16-19)35-25(31)27(21)2/h4-10,16,18,20,26H,3,11-15H2,1-2H3/t20-/m0/s1.

What are the key properties of ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?

ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 92665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).