tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C21H33NO5 — CID 45101145

About tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 45101145) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• PubChem CID: 45101145
• Molecular Formula: C21H33NO5
• Molecular Weight: 379.50 g/mol
• Exact Mass: 379.24
• IUPAC Name: tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C21H33NO5/c1-20(2,3)26-18(24)13-22(14-19(25)27-21(4,5)6)17(15-23)12-16-10-8-7-9-11-16/h7-11,17,23H,12-15H2,1-6H3/t17-/m0/s1
• InChIKey: VNPSHXMRWBWXPE-KRWDZBQOSA-N
• XLogP: 2.58
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.50
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 45101145) is tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](CO)Cc1ccccc1.

What is the InChIKey of tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The InChIKey is VNPSHXMRWBWXPE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33NO5/c1-20(2,3)26-18(24)13-22(14-19(25)27-21(4,5)6)17(15-23)12-16-10-8-7-9-11-16/h7-11,17,23H,12-15H2,1-6H3/t17-/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 379.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 45101145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).