methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate

C29H45NO11 — CID 66952047

About methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate

methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate (PubChem CID 66952047) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
• PubChem CID: 66952047
• Molecular Formula: C29H45NO11
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
• SMILES: CCC[C@H](C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)C(=O)OC
• InChI: InChI=1S/C29H45NO11/c1-9-12-20(6)38-26(32)39-21(7)16-29(30,25(31)35-8)17-22-13-14-23(40-27(33)36-18(4)10-2)24(15-22)41-28(34)37-19(5)11-3/h13-15,18-21H,9-12,16-17,30H2,1-8H3/t18?,19?,20-,21-,29?/m0/s1
• InChIKey: GFONIPPGKAMASF-LZJFNKMRSA-N
• XLogP: 5.85
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate?

The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate (CID 66952047) is methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate.

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

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

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

The InChIKey is GFONIPPGKAMASF-LZJFNKMRSA-N. The full InChI is InChI=1S/C29H45NO11/c1-9-12-20(6)38-26(32)39-21(7)16-29(30,25(31)35-8)17-22-13-14-23(40-27(33)36-18(4)10-2)24(15-22)41-28(34)37-19(5)11-3/h13-15,18-21H,9-12,16-17,30H2,1-8H3/t18?,19?,20-,21-,29?/m0/s1.

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

methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate has a molecular weight of 583.68 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate is sourced from PubChem (CID 66952047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).