[(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate

C31H41NO10 — CID 91098415

About [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate

[(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate (PubChem CID 91098415) has the molecular formula C31H41NO10 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate.

Molecular Properties

• Compound Name: [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate
• PubChem CID: 91098415
• Molecular Formula: C31H41NO10
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.27
• IUPAC Name: [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate
• SMILES: CCCC(C)OC(=O)Oc1ccc(C[C@](N)(CCOC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OC(C)CCC
• InChI: InChI=1S/C31H41NO10/c1-6-11-21(3)39-29(35)41-25-16-15-23(19-26(25)42-30(36)40-22(4)12-7-2)20-31(32,28(34)37-5)17-18-38-27(33)24-13-9-8-10-14-24/h8-10,13-16,19,21-22H,6-7,11-12,17-18,20,32H2,1-5H3/t21?,22?,31-/m1/s1
• InChIKey: AMOSFIVLSGTAEG-YSBILVTJSA-N
• XLogP: 5.75
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate?

The IUPAC name of [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate (CID 91098415) is [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate.

What is the SMILES notation for [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate?

The canonical SMILES for [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate is CCCC(C)OC(=O)Oc1ccc(C[C@](N)(CCOC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OC(C)CCC.

What is the InChIKey of [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate?

The InChIKey is AMOSFIVLSGTAEG-YSBILVTJSA-N. The full InChI is InChI=1S/C31H41NO10/c1-6-11-21(3)39-29(35)41-25-16-15-23(19-26(25)42-30(36)40-22(4)12-7-2)20-31(32,28(34)37-5)17-18-38-27(33)24-13-9-8-10-14-24/h8-10,13-16,19,21-22H,6-7,11-12,17-18,20,32H2,1-5H3/t21?,22?,31-/m1/s1.

What are the key properties of [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate?

[(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate has a molecular weight of 587.67 g/mol, XLogP of 5.75, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate is sourced from PubChem (CID 91098415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).