[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate

C27H41NO11 — CID 90908921

About [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate

[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate (PubChem CID 90908921) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
• PubChem CID: 90908921
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
• SMILES: CCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)C)cc1OC(=O)OCCCC
• InChI: InChI=1S/C27H41NO11/c1-6-8-12-33-26(31)38-22-11-10-20(15-23(22)39-27(32)34-13-9-7-2)14-21(28)24(29)37-19(5)17-36-25(30)35-16-18(3)4/h10-11,15,18-19,21H,6-9,12-14,16-17,28H2,1-5H3/t19-,21-/m0/s1
• InChIKey: AAQVPLSQNNBFRV-FPOVZHCZSA-N
• XLogP: 4.93
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	4.93
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate (CID 90908921) is [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate.

What is the SMILES notation for [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?

The canonical SMILES for [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate is CCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)C)cc1OC(=O)OCCCC.

What is the InChIKey of [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?

The InChIKey is AAQVPLSQNNBFRV-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H41NO11/c1-6-8-12-33-26(31)38-22-11-10-20(15-23(22)39-27(32)34-13-9-7-2)14-21(28)24(29)37-19(5)17-36-25(30)35-16-18(3)4/h10-11,15,18-19,21H,6-9,12-14,16-17,28H2,1-5H3/t19-,21-/m0/s1.

What are the key properties of [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?

[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate has a molecular weight of 555.62 g/mol, XLogP of 4.93, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 90908921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).