methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate

C26H39NO9 — CID 66951735

About methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate

methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate (PubChem CID 66951735) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
• PubChem CID: 66951735
• Molecular Formula: C26H39NO9
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
• SMILES: COC(=O)C(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C[C@H](C)OC(=O)OCC(C)C
• InChI: InChI=1S/C26H39NO9/c1-15(2)14-33-25(31)34-18(7)12-26(27,24(30)32-8)13-19-9-10-20(35-22(28)16(3)4)21(11-19)36-23(29)17(5)6/h9-11,15-18H,12-14,27H2,1-8H3/t18-,26?/m0/s1
• InChIKey: AMJNVYQEXUGELN-MDYZWHIJSA-N
• XLogP: 3.81
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.81
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 (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate?

The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate (CID 66951735) is methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate.

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

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

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

The InChIKey is AMJNVYQEXUGELN-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H39NO9/c1-15(2)14-33-25(31)34-18(7)12-26(27,24(30)32-8)13-19-9-10-20(35-22(28)16(3)4)21(11-19)36-23(29)17(5)6/h9-11,15-18H,12-14,27H2,1-8H3/t18-,26?/m0/s1.

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

methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate has a molecular weight of 509.60 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate is sourced from PubChem (CID 66951735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).