tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate

C28H39NO8 — CID 10984128

About tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate

tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate (PubChem CID 10984128) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate
• PubChem CID: 10984128
• Molecular Formula: C28H39NO8
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.27
• IUPAC Name: tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate
• SMILES: COC[C@@H]1OC(C)([C@H](Nc2ccc(OC)cc2)[C@@H](Oc2ccccc2)C(=O)OC(C)(C)C)O[C@H]1COC
• InChI: InChI=1S/C28H39NO8/c1-27(2,3)37-26(30)24(34-21-11-9-8-10-12-21)25(29-19-13-15-20(33-7)16-14-19)28(4)35-22(17-31-5)23(36-28)18-32-6/h8-16,22-25,29H,17-18H2,1-7H3/t22-,23-,24+,25+/m0/s1
• InChIKey: MTSFAKAGRURHNC-CXSMSNRLSA-N
• XLogP: 4.06
• TPSA: 93.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate?

The IUPAC name of tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate (CID 10984128) is tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate.

What is the SMILES notation for tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate?

The canonical SMILES for tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate is COC[C@@H]1OC(C)([C@H](Nc2ccc(OC)cc2)[C@@H](Oc2ccccc2)C(=O)OC(C)(C)C)O[C@H]1COC.

What is the InChIKey of tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate?

The InChIKey is MTSFAKAGRURHNC-CXSMSNRLSA-N. The full InChI is InChI=1S/C28H39NO8/c1-27(2,3)37-26(30)24(34-21-11-9-8-10-12-21)25(29-19-13-15-20(33-7)16-14-19)28(4)35-22(17-31-5)23(36-28)18-32-6/h8-16,22-25,29H,17-18H2,1-7H3/t22-,23-,24+,25+/m0/s1.

What are the key properties of tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate?

tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate has a molecular weight of 517.62 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate is sourced from PubChem (CID 10984128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).