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

C30H47NO9 — CID 66945270

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

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid (PubChem CID 66945270) 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(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• PubChem CID: 66945270
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• SMILES: CCC(C)CC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
• InChI: InChI=1S/C30H47NO9/c1-9-18(4)14-25(32)38-23-13-12-21(17-24(23)39-26(33)15-19(5)10-2)22(27(31)28(34)35)16-20(6)37-29(36)40-30(7,8)11-3/h12-13,17-20,22,27H,9-11,14-16,31H2,1-8H3,(H,34,35)/t18?,19?,20?,22?,27-/m0/s1
• InChIKey: IRQUBTZVHOPFAY-RAMJZPPGSA-N
• XLogP: 5.99
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.99
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(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid (CID 66945270) is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

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

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

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

The InChIKey is IRQUBTZVHOPFAY-RAMJZPPGSA-N. The full InChI is InChI=1S/C30H47NO9/c1-9-18(4)14-25(32)38-23-13-12-21(17-24(23)39-26(33)15-19(5)10-2)22(27(31)28(34)35)16-20(6)37-29(36)40-30(7,8)11-3/h12-13,17-20,22,27H,9-11,14-16,31H2,1-8H3,(H,34,35)/t18?,19?,20?,22?,27-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid has a molecular weight of 565.70 g/mol, XLogP of 5.99, 16 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(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66945270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).