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

C28H43NO8 — CID 91139064

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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate (PubChem CID 91139064) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate
• PubChem CID: 91139064
• Molecular Formula: C28H43NO8
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate
• SMILES: C[C@@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)OC(=O)CC(C)(C)C
• InChI: InChI=1S/C28H43NO8/c1-17(35-22(30)15-26(2,3)4)16-34-23(31)19(29)13-18-11-12-20(36-24(32)27(5,6)7)21(14-18)37-25(33)28(8,9)10/h11-12,14,17,19H,13,15-16,29H2,1-10H3/t17-,19-/m0/s1
• InChIKey: PWNRDILVHVYFFK-HKUYNNGSSA-N
• XLogP: 4.37
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	4.37
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(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate?

The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate (CID 91139064) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate.

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

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

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

The InChIKey is PWNRDILVHVYFFK-HKUYNNGSSA-N. The full InChI is InChI=1S/C28H43NO8/c1-17(35-22(30)15-26(2,3)4)16-34-23(31)19(29)13-18-11-12-20(36-24(32)27(5,6)7)21(14-18)37-25(33)28(8,9)10/h11-12,14,17,19H,13,15-16,29H2,1-10H3/t17-,19-/m0/s1.

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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate has a molecular weight of 521.65 g/mol, XLogP of 4.37, 9 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(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 91139064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).