methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate

C26H39NO9 — CID 66949186

About methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate

methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate (PubChem CID 66949186) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate
• PubChem CID: 66949186
• Molecular Formula: C26H39NO9
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate
• SMILES: CCC[C@H](C)OC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)OC
• InChI: InChI=1S/C26H39NO9/c1-8-9-18(6)34-25(31)33-13-12-26(27,24(30)32-7)15-19-10-11-20(35-22(28)16(2)3)21(14-19)36-23(29)17(4)5/h10-11,14,16-18H,8-9,12-13,15,27H2,1-7H3/t18-,26+/m0/s1
• InChIKey: RDBCMEXNGOMTMR-HFJWLAOPSA-N
• XLogP: 3.95
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate (CID 66949186) is methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate.

What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate?

The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate is CCC[C@H](C)OC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate?

The InChIKey is RDBCMEXNGOMTMR-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H39NO9/c1-8-9-18(6)34-25(31)33-13-12-26(27,24(30)32-7)15-19-10-11-20(35-22(28)16(2)3)21(14-19)36-23(29)17(4)5/h10-11,14,16-18H,8-9,12-13,15,27H2,1-7H3/t18-,26+/m0/s1.

What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate?

methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate has a molecular weight of 509.60 g/mol, XLogP of 3.95, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate is sourced from PubChem (CID 66949186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).