[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate

C32H49NO10 — CID 66949194

About [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate (PubChem CID 66949194) has the molecular formula C32H49NO10 and a molecular weight of 607.74 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
• PubChem CID: 66949194
• Molecular Formula: C32H49NO10
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.34
• IUPAC Name: [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
• SMILES: CCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C2CCCCC2)cc1OC(=O)OCC(C)CC
• InChI: InChI=1S/C32H49NO10/c1-7-20(3)18-38-31(36)42-27-15-14-24(17-28(27)43-32(37)39-19-21(4)8-2)16-26(33)30(35)41-23(6)22(5)40-29(34)25-12-10-9-11-13-25/h14-15,17,20-23,25-26H,7-13,16,18-19,33H2,1-6H3/t20?,21?,22?,23-,26-/m0/s1
• InChIKey: ODPJPPJTPDQKMA-LAPMQGOMSA-N
• XLogP: 6.12
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	6.12
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-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate (CID 66949194) is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate.

What is the SMILES notation for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate is CCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C2CCCCC2)cc1OC(=O)OCC(C)CC.

What is the InChIKey of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

The InChIKey is ODPJPPJTPDQKMA-LAPMQGOMSA-N. The full InChI is InChI=1S/C32H49NO10/c1-7-20(3)18-38-31(36)42-27-15-14-24(17-28(27)43-32(37)39-19-21(4)8-2)16-26(33)30(35)41-23(6)22(5)40-29(34)25-12-10-9-11-13-25/h14-15,17,20-23,25-26H,7-13,16,18-19,33H2,1-6H3/t20?,21?,22?,23-,26-/m0/s1.

What are the key properties of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate has a molecular weight of 607.74 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 66949194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).