(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid

C31H49NO8 — CID 66947004

About (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid (PubChem CID 66947004) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
• PubChem CID: 66947004
• Molecular Formula: C31H49NO8
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.35
• IUPAC Name: (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
• SMILES: CCCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
• InChI: InChI=1S/C31H49NO8/c1-7-9-11-13-26(33)39-24-17-16-23(19-25(24)40-27(34)14-12-10-8-2)29(30(32)31(36)37)21(5)22(6)38-28(35)18-15-20(3)4/h16-17,19-22,29-30H,7-15,18,32H2,1-6H3,(H,36,37)/t21?,22?,29?,30-/m0/s1
• InChIKey: DRZXJAHLHZSRIK-ICFOPVHVSA-N
• XLogP: 6.16
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid (CID 66947004) is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid is CCCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCCCC.

What is the InChIKey of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?

The InChIKey is DRZXJAHLHZSRIK-ICFOPVHVSA-N. The full InChI is InChI=1S/C31H49NO8/c1-7-9-11-13-26(33)39-24-17-16-23(19-25(24)40-27(34)14-12-10-8-2)29(30(32)31(36)37)21(5)22(6)38-28(35)18-15-20(3)4/h16-17,19-22,29-30H,7-15,18,32H2,1-6H3,(H,36,37)/t21?,22?,29?,30-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid has a molecular weight of 563.73 g/mol, XLogP of 6.16, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66947004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).