methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate

C23H33NO11 — CID 66945710

About methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate

methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate (PubChem CID 66945710) has the molecular formula C23H33NO11 and a molecular weight of 499.51 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
• PubChem CID: 66945710
• Molecular Formula: C23H33NO11
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.21
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
• SMILES: CCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)O[C@@H](C)CC)C(=O)OC)cc1OC(=O)OCC
• InChI: InChI=1S/C23H33NO11/c1-6-15(4)33-22(28)32-12-11-23(24,19(25)29-5)14-16-9-10-17(34-20(26)30-7-2)18(13-16)35-21(27)31-8-3/h9-10,13,15H,6-8,11-12,14,24H2,1-5H3/t15-,23+/m0/s1
• InChIKey: GNONRSZFDQWMJQ-NPMXOYFQSA-N
• XLogP: 3.51
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate (CID 66945710) is methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate.

What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate?

The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate is CCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)O[C@@H](C)CC)C(=O)OC)cc1OC(=O)OCC.

What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate?

The InChIKey is GNONRSZFDQWMJQ-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H33NO11/c1-6-15(4)33-22(28)32-12-11-23(24,19(25)29-5)14-16-9-10-17(34-20(26)30-7-2)18(13-16)35-21(27)31-8-3/h9-10,13,15H,6-8,11-12,14,24H2,1-5H3/t15-,23+/m0/s1.

What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate?

methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate has a molecular weight of 499.51 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate is sourced from PubChem (CID 66945710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).