tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane

C28H39N3O7S2 — CID 161046813

About tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane

tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane (PubChem CID 161046813) has the molecular formula C28H39N3O7S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane
• PubChem CID: 161046813
• Molecular Formula: C28H39N3O7S2
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.22
• IUPAC Name: tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane
• SMILES: CN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1cccc(OCC(=O)OC(C)(C)C)c1.S.S
• InChI: InChI=1S/C28H35N3O7.2H2S/c1-28(2,3)38-26(34)17-36-21-7-5-6-19(14-21)23(16-31-11-10-20(32)15-31)30(4)25(33)13-18-8-9-24-22(12-18)29-27(35)37-24;;/h5-9,12,14,20,23,32H,10-11,13,15-17H2,1-4H3,(H,29,35);2*1H2/t20-,23+;;/m0../s1
• InChIKey: UBPIIJPYAAMJFL-HEQYEGJGSA-N
• XLogP: 2.88
• TPSA: 125.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane?

The IUPAC name of tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane (CID 161046813) is tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane.

What is the SMILES notation for tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane?

The canonical SMILES for tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane is CN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1cccc(OCC(=O)OC(C)(C)C)c1.S.S.

What is the InChIKey of tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane?

The InChIKey is UBPIIJPYAAMJFL-HEQYEGJGSA-N. The full InChI is InChI=1S/C28H35N3O7.2H2S/c1-28(2,3)38-26(34)17-36-21-7-5-6-19(14-21)23(16-31-11-10-20(32)15-31)30(4)25(33)13-18-8-9-24-22(12-18)29-27(35)37-24;;/h5-9,12,14,20,23,32H,10-11,13,15-17H2,1-4H3,(H,29,35);2*1H2/t20-,23+;;/m0../s1.

What are the key properties of tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane?

tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane has a molecular weight of 593.77 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetate;sulfane is sourced from PubChem (CID 161046813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).