(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid

C30H47NO11 — CID 66945448

About (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid (PubChem CID 66945448) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
• PubChem CID: 66945448
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
• SMILES: CCCC(C)OC(=O)Oc1ccc(C(CC(C)OC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC
• InChI: InChI=1S/C30H47NO11/c1-9-11-18(3)38-28(35)41-23-14-13-21(16-24(23)42-29(36)39-19(4)12-10-2)22(25(31)26(32)33)15-20(5)40-27(34)37-17-30(6,7)8/h13-14,16,18-20,22,25H,9-12,15,17,31H2,1-8H3,(H,32,33)/t18?,19?,20?,22?,25-/m0/s1
• InChIKey: NBWKXHLBZNKRHX-HARLTWLNSA-N
• XLogP: 6.57
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.57
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 (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid (CID 66945448) is (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid is CCCC(C)OC(=O)Oc1ccc(C(CC(C)OC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid?

The InChIKey is NBWKXHLBZNKRHX-HARLTWLNSA-N. The full InChI is InChI=1S/C30H47NO11/c1-9-11-18(3)38-28(35)41-23-14-13-21(16-24(23)42-29(36)39-19(4)12-10-2)22(25(31)26(32)33)15-20(5)40-27(34)37-17-30(6,7)8/h13-14,16,18-20,22,25H,9-12,15,17,31H2,1-8H3,(H,32,33)/t18?,19?,20?,22?,25-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid?

(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.57, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66945448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).