[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate

C22H31NO10 — CID 91315934

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate (PubChem CID 91315934) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
• PubChem CID: 91315934
• Molecular Formula: C22H31NO10
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.19
• IUPAC Name: [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
• SMILES: CCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)C)cc1OC(=O)OCC
• InChI: InChI=1S/C22H31NO10/c1-6-28-21(26)32-17-9-8-15(11-18(17)33-22(27)29-7-2)10-16(23)20(25)30-12-14(5)31-19(24)13(3)4/h8-9,11,13-14,16H,6-7,10,12,23H2,1-5H3/t14-,16-/m0/s1
• InChIKey: QZLIHAFYCDOWIA-HOCLYGCPSA-N
• XLogP: 2.76
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	2.76
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)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate?

The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate (CID 91315934) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate?

The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate is CCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)C)cc1OC(=O)OCC.

What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate?

The InChIKey is QZLIHAFYCDOWIA-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H31NO10/c1-6-28-21(26)32-17-9-8-15(11-18(17)33-22(27)29-7-2)10-16(23)20(25)30-12-14(5)31-19(24)13(3)4/h8-9,11,13-14,16H,6-7,10,12,23H2,1-5H3/t14-,16-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate?

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate has a molecular weight of 469.49 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 91315934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).