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

C30H47NO9 — CID 66946638

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid (PubChem CID 66946638) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
• PubChem CID: 66946638
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
• SMILES: CCC(C)(C)C(=O)Oc1ccc(C(C(C)COC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC
• InChI: InChI=1S/C30H47NO9/c1-11-29(7,8)25(34)39-20-14-13-19(15-21(20)40-26(35)30(9,10)12-2)22(23(31)24(32)33)18(3)16-37-27(36)38-17-28(4,5)6/h13-15,18,22-23H,11-12,16-17,31H2,1-10H3,(H,32,33)/t18?,22?,23-/m0/s1
• InChIKey: MSYCYELLMGZAFE-CKRJSAQMSA-N
• XLogP: 5.70
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid (CID 66946638) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid.

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

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

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

The InChIKey is MSYCYELLMGZAFE-CKRJSAQMSA-N. The full InChI is InChI=1S/C30H47NO9/c1-11-29(7,8)25(34)39-20-14-13-19(15-21(20)40-26(35)30(9,10)12-2)22(23(31)24(32)33)18(3)16-37-27(36)38-17-28(4,5)6/h13-15,18,22-23H,11-12,16-17,31H2,1-10H3,(H,32,33)/t18?,22?,23-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid has a molecular weight of 565.70 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66946638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).