[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate

C30H47NO10 — CID 91024740

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate (PubChem CID 91024740) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
• PubChem CID: 91024740
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
• SMILES: CC(C)C(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C(C)C)cc1OC(=O)OC(C)C(C)C
• InChI: InChI=1S/C30H47NO10/c1-16(2)20(8)27(32)36-15-19(7)37-28(33)24(31)13-23-11-12-25(40-29(34)38-21(9)17(3)4)26(14-23)41-30(35)39-22(10)18(5)6/h11-12,14,16-22,24H,13,15,31H2,1-10H3/t19-,20?,21?,22?,24-/m0/s1
• InChIKey: ZGVZCNGIFKYHQS-NMPQCBSESA-N
• XLogP: 5.44
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.44
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)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate?

The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate (CID 91024740) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate.

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

The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate is CC(C)C(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C(C)C)cc1OC(=O)OC(C)C(C)C.

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

The InChIKey is ZGVZCNGIFKYHQS-NMPQCBSESA-N. The full InChI is InChI=1S/C30H47NO10/c1-16(2)20(8)27(32)36-15-19(7)37-28(33)24(31)13-23-11-12-25(40-29(34)38-21(9)17(3)4)26(14-23)41-30(35)39-22(10)18(5)6/h11-12,14,16-22,24H,13,15,31H2,1-10H3/t19-,20?,21?,22?,24-/m0/s1.

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

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate has a molecular weight of 581.70 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 91024740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).