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

C31H49NO10 — CID 66946926

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

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate (PubChem CID 66946926) has the molecular formula C31H49NO10 and a molecular weight of 595.73 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate.

Molecular Properties

• Compound Name: [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
• PubChem CID: 66946926
• Molecular Formula: C31H49NO10
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.34
• IUPAC Name: [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
• SMILES: CCCCCC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1
• InChI: InChI=1S/C31H49NO10/c1-10-11-12-13-26(33)39-20(2)21(3)40-27(34)23(32)16-22-14-15-24(41-28(35)37-18-30(4,5)6)25(17-22)42-29(36)38-19-31(7,8)9/h14-15,17,20-21,23H,10-13,16,18-19,32H2,1-9H3/t20?,21-,23-/m0/s1
• InChIKey: PAICRVIAYDZNMH-ZXNYFWILSA-N
• XLogP: 6.12
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.73
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': 'Aliphatic_long_chain', '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(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?

The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate (CID 66946926) is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate.

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

The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate is CCCCCC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1.

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

The InChIKey is PAICRVIAYDZNMH-ZXNYFWILSA-N. The full InChI is InChI=1S/C31H49NO10/c1-10-11-12-13-26(33)39-20(2)21(3)40-27(34)23(32)16-22-14-15-24(41-28(35)37-18-30(4,5)6)25(17-22)42-29(36)38-19-31(7,8)9/h14-15,17,20-21,23H,10-13,16,18-19,32H2,1-9H3/t20?,21-,23-/m0/s1.

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

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate has a molecular weight of 595.73 g/mol, XLogP of 6.12, 14 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(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate is sourced from PubChem (CID 66946926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).