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

C30H39NO10 — CID 90711620

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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate (PubChem CID 90711620) has the molecular formula C30H39NO10 and a molecular weight of 573.64 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate
• PubChem CID: 90711620
• Molecular Formula: C30H39NO10
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.26
• IUPAC Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H39NO10/c1-18(36-25(32)21-12-10-9-11-13-21)19(2)37-26(33)22(31)16-20-14-15-23(38-27(34)40-29(3,4)5)24(17-20)39-28(35)41-30(6,7)8/h9-15,17-19,22H,16,31H2,1-8H3/t18-,19-,22-/m0/s1
• InChIKey: MSRANMFYUQCULI-IPJJNNNSSA-N
• XLogP: 5.36
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	5.36
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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate?

The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate (CID 90711620) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate.

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

The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate is C[C@H](OC(=O)c1ccccc1)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1.

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

The InChIKey is MSRANMFYUQCULI-IPJJNNNSSA-N. The full InChI is InChI=1S/C30H39NO10/c1-18(36-25(32)21-12-10-9-11-13-21)19(2)37-26(33)22(31)16-20-14-15-23(38-27(34)40-29(3,4)5)24(17-20)39-28(35)41-30(6,7)8/h9-15,17-19,22H,16,31H2,1-8H3/t18-,19-,22-/m0/s1.

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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate has a molecular weight of 573.64 g/mol, XLogP of 5.36, 9 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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate is sourced from PubChem (CID 90711620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).