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

C30H47NO11 — CID 66943525

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid (PubChem CID 66943525) 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(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
• PubChem CID: 66943525
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
• SMILES: CC(COC(=O)OCC(C)(C)C)C(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C30H47NO11/c1-18(14-37-25(34)38-15-28(2,3)4)22(23(31)24(32)33)19-11-12-20(41-26(35)39-16-29(5,6)7)21(13-19)42-27(36)40-17-30(8,9)10/h11-13,18,22-23H,14-17,31H2,1-10H3,(H,32,33)/t18?,22?,23-/m0/s1
• InChIKey: GUGKWCIJNNSKNK-CKRJSAQMSA-N
• XLogP: 6.14
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.14
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(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid (CID 66943525) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid is CC(COC(=O)OCC(C)(C)C)C(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O.

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

The InChIKey is GUGKWCIJNNSKNK-CKRJSAQMSA-N. The full InChI is InChI=1S/C30H47NO11/c1-18(14-37-25(34)38-15-28(2,3)4)22(23(31)24(32)33)19-11-12-20(41-26(35)39-16-29(5,6)7)21(13-19)42-27(36)40-17-30(8,9)10/h11-13,18,22-23H,14-17,31H2,1-10H3,(H,32,33)/t18?,22?,23-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.14, 11 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(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66943525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).