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

C25H37NO10 — CID 91399132

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

methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (PubChem CID 91399132) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
• PubChem CID: 91399132
• Molecular Formula: C25H37NO10
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
• SMILES: COC(=O)C(N)(Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)C[C@H](C)OC(=O)C(C)C
• InChI: InChI=1S/C25H37NO10/c1-14(2)21(27)34-17(7)12-25(26,22(28)31-8)13-18-9-10-19(35-23(29)32-15(3)4)20(11-18)36-24(30)33-16(5)6/h9-11,14-17H,12-13,26H2,1-8H3/t17-,25?/m0/s1
• InChIKey: KPXGUTDZSNMLOU-LFUZPPSTSA-N
• XLogP: 3.92
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.92
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 methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?

The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (CID 91399132) is methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.

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

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

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

The InChIKey is KPXGUTDZSNMLOU-LFUZPPSTSA-N. The full InChI is InChI=1S/C25H37NO10/c1-14(2)21(27)34-17(7)12-25(26,22(28)31-8)13-18-9-10-19(35-23(29)32-15(3)4)20(11-18)36-24(30)33-16(5)6/h9-11,14-17H,12-13,26H2,1-8H3/t17-,25?/m0/s1.

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

methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate has a molecular weight of 511.57 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 91399132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).