[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate

C31H49NO10 — CID 90966371

About [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate (PubChem CID 90966371) has the molecular formula C31H49NO10 and a molecular weight of 595.73 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate
• PubChem CID: 90966371
• Molecular Formula: C31H49NO10
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.34
• IUPAC Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate
• SMILES: CCC(C)CC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1
• InChI: InChI=1S/C31H49NO10/c1-11-19(6)14-28(33)37-22(9)23(10)38-29(34)25(32)15-24-12-13-26(41-30(35)39-20(7)17(2)3)27(16-24)42-31(36)40-21(8)18(4)5/h12-13,16-23,25H,11,14-15,32H2,1-10H3/t19?,20?,21?,22-,23-,25-/m0/s1
• InChIKey: YPPDEQCEDVNCGI-MLHDWPHVSA-N
• XLogP: 5.98
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	5.98
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-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate?

The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate (CID 90966371) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate.

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

The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate is CCC(C)CC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1.

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

The InChIKey is YPPDEQCEDVNCGI-MLHDWPHVSA-N. The full InChI is InChI=1S/C31H49NO10/c1-11-19(6)14-28(33)37-22(9)23(10)38-29(34)25(32)15-24-12-13-26(41-30(35)39-20(7)17(2)3)27(16-24)42-31(36)40-21(8)18(4)5/h12-13,16-23,25H,11,14-15,32H2,1-10H3/t19?,20?,21?,22-,23-,25-/m0/s1.

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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate has a molecular weight of 595.73 g/mol, XLogP of 5.98, 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-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate is sourced from PubChem (CID 90966371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).