(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid

C30H47NO9 — CID 66944511

About (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid (PubChem CID 66944511) 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-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid
• PubChem CID: 66944511
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid
• SMILES: CCCC(C)OC(=O)OC(C)CC(c1ccc(OC(=O)C(C)CCC)c(OC(=O)C(C)CCC)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C30H47NO9/c1-8-11-18(4)28(34)39-24-15-14-22(17-25(24)40-29(35)19(5)12-9-2)23(26(31)27(32)33)16-21(7)38-30(36)37-20(6)13-10-3/h14-15,17-21,23,26H,8-13,16,31H2,1-7H3,(H,32,33)/t18?,19?,20?,21?,23?,26-/m0/s1
• InChIKey: UWIOKZYWFBFPNI-IJYFKUDUSA-N
• XLogP: 5.99
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• 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(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid (CID 66944511) is (2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid.

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

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

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

The InChIKey is UWIOKZYWFBFPNI-IJYFKUDUSA-N. The full InChI is InChI=1S/C30H47NO9/c1-8-11-18(4)28(34)39-24-15-14-22(17-25(24)40-29(35)19(5)12-9-2)23(26(31)27(32)33)16-21(7)38-30(36)37-20(6)13-10-3/h14-15,17-21,23,26H,8-13,16,31H2,1-7H3,(H,32,33)/t18?,19?,20?,21?,23?,26-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid has a molecular weight of 565.70 g/mol, XLogP of 5.99, 17 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-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66944511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).