[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate

C23H25NO10 — CID 90934651

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate (PubChem CID 90934651) has the molecular formula C23H25NO10 and a molecular weight of 475.45 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate
• PubChem CID: 90934651
• Molecular Formula: C23H25NO10
• Molecular Weight: 475.45 g/mol
• Exact Mass: 475.15
• IUPAC Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate
• SMILES: COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)c2ccccc2)cc1OC(=O)OC
• InChI: InChI=1S/C23H25NO10/c1-14(13-31-20(25)16-7-5-4-6-8-16)32-21(26)17(24)11-15-9-10-18(33-22(27)29-2)19(12-15)34-23(28)30-3/h4-10,12,14,17H,11,13,24H2,1-3H3/t14-,17-/m0/s1
• InChIKey: CZRXXLACFWYICL-YOEHRIQHSA-N
• XLogP: 2.64
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	2.64
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 [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate?

The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate (CID 90934651) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate.

What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate?

The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate is COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)c2ccccc2)cc1OC(=O)OC.

What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate?

The InChIKey is CZRXXLACFWYICL-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H25NO10/c1-14(13-31-20(25)16-7-5-4-6-8-16)32-21(26)17(24)11-15-9-10-18(33-22(27)29-2)19(12-15)34-23(28)30-3/h4-10,12,14,17H,11,13,24H2,1-3H3/t14-,17-/m0/s1.

What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate?

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate has a molecular weight of 475.45 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate is sourced from PubChem (CID 90934651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).