tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate

C25H34N2O7S — CID 67673065

About tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate (PubChem CID 67673065) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
• PubChem CID: 67673065
• Molecular Formula: C25H34N2O7S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.21
• IUPAC Name: tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
• SMILES: CCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1)C(C)C
• InChI: InChI=1S/C25H34N2O7S/c1-7-33-23(29)16-27(17(2)3)24(30)21(15-22(28)34-25(4,5)6)26-35(31,32)20-13-12-18-10-8-9-11-19(18)14-20/h8-14,17,21,26H,7,15-16H2,1-6H3/t21-/m0/s1
• InChIKey: KDXIJASUHBOVLL-NRFANRHFSA-N
• XLogP: 3.02
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate (CID 67673065) is tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate is CCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1)C(C)C.

What is the InChIKey of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?

The InChIKey is KDXIJASUHBOVLL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-7-33-23(29)16-27(17(2)3)24(30)21(15-22(28)34-25(4,5)6)26-35(31,32)20-13-12-18-10-8-9-11-19(18)14-20/h8-14,17,21,26H,7,15-16H2,1-6H3/t21-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?

tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate has a molecular weight of 506.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate is sourced from PubChem (CID 67673065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).