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

C27H33NO11 — CID 66945279

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

(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid (PubChem CID 66945279) has the molecular formula C27H33NO11 and a molecular weight of 547.56 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
• PubChem CID: 66945279
• Molecular Formula: C27H33NO11
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.21
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
• SMILES: CC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)OC(C)C
• InChI: InChI=1S/C27H33NO11/c1-16(2)34-24(31)38-21-12-11-19(13-22(21)39-25(32)35-17(3)4)15-27(28,23(29)30)14-18(5)36-26(33)37-20-9-7-6-8-10-20/h6-13,16-18H,14-15,28H2,1-5H3,(H,29,30)/t18-,27?/m0/s1
• InChIKey: XLOVTYVJBFILAC-HSYKDVHTSA-N
• XLogP: 4.85
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
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 (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid (CID 66945279) is (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid.

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

The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid is CC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)OC(C)C.

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

The InChIKey is XLOVTYVJBFILAC-HSYKDVHTSA-N. The full InChI is InChI=1S/C27H33NO11/c1-16(2)34-24(31)38-21-12-11-19(13-22(21)39-25(32)35-17(3)4)15-27(28,23(29)30)14-18(5)36-26(33)37-20-9-7-6-8-10-20/h6-13,16-18H,14-15,28H2,1-5H3,(H,29,30)/t18-,27?/m0/s1.

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

(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid has a molecular weight of 547.56 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66945279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).