(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid

C28H43NO9 — CID 66944201

About (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid (PubChem CID 66944201) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid
• PubChem CID: 66944201
• Molecular Formula: C28H43NO9
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.29
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid
• SMILES: CCCC(C)OC(=O)OCC(C)C(c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C28H43NO9/c1-10-11-17(3)36-26(34)35-15-16(2)21(22(29)23(30)31)18-12-13-19(37-24(32)27(4,5)6)20(14-18)38-25(33)28(7,8)9/h12-14,16-17,21-22H,10-11,15,29H2,1-9H3,(H,30,31)/t16?,17?,21?,22-/m0/s1
• InChIKey: IFGFWJJSVDLVKH-QMIYDGHOSA-N
• XLogP: 5.06
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.06
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-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid (CID 66944201) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid is CCCC(C)OC(=O)OCC(C)C(c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid?

The InChIKey is IFGFWJJSVDLVKH-QMIYDGHOSA-N. The full InChI is InChI=1S/C28H43NO9/c1-10-11-17(3)36-26(34)35-15-16(2)21(22(29)23(30)31)18-12-13-19(37-24(32)27(4,5)6)20(14-18)38-25(33)28(7,8)9/h12-14,16-17,21-22H,10-11,15,29H2,1-9H3,(H,30,31)/t16?,17?,21?,22-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid?

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid has a molecular weight of 537.65 g/mol, XLogP of 5.06, 11 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-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid is sourced from PubChem (CID 66944201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).