[(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate

C30H47NO8 — CID 90868086

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate (PubChem CID 90868086) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
• PubChem CID: 90868086
• Molecular Formula: C30H47NO8
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.33
• IUPAC Name: [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
• SMILES: CC(C)C(C)C(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C30H47NO8/c1-18(2)20(4)27(34)37-19(3)17-36-28(35)22(31)13-21-11-12-23(38-25(32)15-29(5,6)7)24(14-21)39-26(33)16-30(8,9)10/h11-12,14,18-20,22H,13,15-17,31H2,1-10H3/t19-,20?,22-/m0/s1
• InChIKey: XCACBSMZILZHGN-DJJOMLBWSA-N
• XLogP: 5.01
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate?

The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate (CID 90868086) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate.

What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate?

The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate is CC(C)C(C)C(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1.

What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate?

The InChIKey is XCACBSMZILZHGN-DJJOMLBWSA-N. The full InChI is InChI=1S/C30H47NO8/c1-18(2)20(4)27(34)37-19(3)17-36-28(35)22(31)13-21-11-12-23(38-25(32)15-29(5,6)7)24(14-21)39-26(33)16-30(8,9)10/h11-12,14,18-20,22H,13,15-17,31H2,1-10H3/t19-,20?,22-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate?

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate has a molecular weight of 549.71 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate is sourced from PubChem (CID 90868086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).