(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid

C29H45NO11 — CID 66947993

About (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid (PubChem CID 66947993) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
• PubChem CID: 66947993
• Molecular Formula: C29H45NO11
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
• SMILES: CCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCC(C)C)C(=O)O)cc1OC(=O)OC(C)CCC
• InChI: InChI=1S/C29H45NO11/c1-8-10-19(5)37-27(34)40-23-13-12-22(14-24(23)41-28(35)38-20(6)11-9-2)16-29(30,25(31)32)15-21(7)39-26(33)36-17-18(3)4/h12-14,18-21H,8-11,15-17,30H2,1-7H3,(H,31,32)/t19?,20?,21-,29?/m0/s1
• InChIKey: IDPSBZPDDJHWGJ-NEOHFSKUSA-N
• XLogP: 6.01
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	6.01
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(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid (CID 66947993) is (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid.

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

The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid is CCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCC(C)C)C(=O)O)cc1OC(=O)OC(C)CCC.

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

The InChIKey is IDPSBZPDDJHWGJ-NEOHFSKUSA-N. The full InChI is InChI=1S/C29H45NO11/c1-8-10-19(5)37-27(34)40-23-13-12-22(14-24(23)41-28(35)38-20(6)11-9-2)16-29(30,25(31)32)15-21(7)39-26(33)36-17-18(3)4/h12-14,18-21H,8-11,15-17,30H2,1-7H3,(H,31,32)/t19?,20?,21-,29?/m0/s1.

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

(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid has a molecular weight of 583.68 g/mol, XLogP of 6.01, 16 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(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66947993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).