tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate

C25H34N2O7S — CID 25180862

About tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate

tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate (PubChem CID 25180862) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
• PubChem CID: 25180862
• Molecular Formula: C25H34N2O7S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.21
• IUPAC Name: tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@@H](C(=O)NOCc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C25H34N2O7S/c1-18(2)23(24(29)26-33-17-19-10-8-7-9-11-19)27(16-22(28)34-25(3,4)5)35(30,31)21-14-12-20(32-6)13-15-21/h7-15,18,23H,16-17H2,1-6H3,(H,26,29)/t23-/m1/s1
• InChIKey: WGEGTSBLFMHABN-HSZRJFAPSA-N
• XLogP: 3.30
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate (CID 25180862) is tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate is COc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@@H](C(=O)NOCc2ccccc2)C(C)C)cc1.

What is the InChIKey of tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate?

The InChIKey is WGEGTSBLFMHABN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-18(2)23(24(29)26-33-17-19-10-8-7-9-11-19)27(16-22(28)34-25(3,4)5)35(30,31)21-14-12-20(32-6)13-15-21/h7-15,18,23H,16-17H2,1-6H3,(H,26,29)/t23-/m1/s1.

What are the key properties of tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate?

tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate has a molecular weight of 506.62 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate is sourced from PubChem (CID 25180862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).