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

C31H49NO8 — CID 66946246

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid (PubChem CID 66946246) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
• PubChem CID: 66946246
• Molecular Formula: C31H49NO8
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.35
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
• SMILES: CCCCCC(=O)OC(C)C(C)C(c1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C31H49NO8/c1-8-9-10-11-26(33)38-22(7)21(6)29(30(32)31(36)37)23-14-15-24(39-27(34)16-12-19(2)3)25(18-23)40-28(35)17-13-20(4)5/h14-15,18-22,29-30H,8-13,16-17,32H2,1-7H3,(H,36,37)/t21?,22?,29?,30-/m0/s1
• InChIKey: HJFNEMDVVZYRCT-ICFOPVHVSA-N
• XLogP: 6.01
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	6.01
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-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid (CID 66946246) is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid.

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

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

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

The InChIKey is HJFNEMDVVZYRCT-ICFOPVHVSA-N. The full InChI is InChI=1S/C31H49NO8/c1-8-9-10-11-26(33)38-22(7)21(6)29(30(32)31(36)37)23-14-15-24(39-27(34)16-12-19(2)3)25(18-23)40-28(35)17-13-20(4)5/h14-15,18-22,29-30H,8-13,16-17,32H2,1-7H3,(H,36,37)/t21?,22?,29?,30-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid has a molecular weight of 563.73 g/mol, XLogP of 6.01, 18 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-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid is sourced from PubChem (CID 66946246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).