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

C32H43NO10 — CID 91075302

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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate (PubChem CID 91075302) has the molecular formula C32H43NO10 and a molecular weight of 601.69 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
• PubChem CID: 91075302
• Molecular Formula: C32H43NO10
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.29
• IUPAC Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
• SMILES: CC(C)CCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)c2ccccc2)cc1OC(=O)OCCC(C)C
• InChI: InChI=1S/C32H43NO10/c1-20(2)14-16-38-31(36)42-27-13-12-24(19-28(27)43-32(37)39-17-15-21(3)4)18-26(33)30(35)41-23(6)22(5)40-29(34)25-10-8-7-9-11-25/h7-13,19-23,26H,14-18,33H2,1-6H3/t22-,23-,26-/m0/s1
• InChIKey: DSAQLQDHRDVIAK-FXSPECFOSA-N
• XLogP: 5.86
• 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	601.69
LogP ≤ 5	5.86
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,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate?

The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate (CID 91075302) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate.

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

The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate is CC(C)CCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)c2ccccc2)cc1OC(=O)OCCC(C)C.

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

The InChIKey is DSAQLQDHRDVIAK-FXSPECFOSA-N. The full InChI is InChI=1S/C32H43NO10/c1-20(2)14-16-38-31(36)42-27-13-12-24(19-28(27)43-32(37)39-17-15-21(3)4)18-26(33)30(35)41-23(6)22(5)40-29(34)25-10-8-7-9-11-25/h7-13,19-23,26H,14-18,33H2,1-6H3/t22-,23-,26-/m0/s1.

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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate has a molecular weight of 601.69 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate is sourced from PubChem (CID 91075302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).