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

C30H47NO9 — CID 66947059

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

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid (PubChem CID 66947059) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
• PubChem CID: 66947059
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
• SMILES: CCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)OCCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
• InChI: InChI=1S/C30H47NO9/c1-6-8-10-12-26(32)39-24-15-14-22(19-25(24)40-27(33)13-11-9-7-2)23(28(31)29(34)35)18-21(5)38-30(36)37-17-16-20(3)4/h14-15,19-21,23,28H,6-13,16-18,31H2,1-5H3,(H,34,35)/t21?,23?,28-/m0/s1
• InChIKey: WDBKPENCEUNHJC-QZDZRYIRSA-N
• XLogP: 6.13
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-5-(3-methylbutoxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid (CID 66947059) is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid is CCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)OCCC(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]-5-(3-methylbutoxycarbonyloxy)hexanoic acid?

The InChIKey is WDBKPENCEUNHJC-QZDZRYIRSA-N. The full InChI is InChI=1S/C30H47NO9/c1-6-8-10-12-26(32)39-24-15-14-22(19-25(24)40-27(33)13-11-9-7-2)23(28(31)29(34)35)18-21(5)38-30(36)37-17-16-20(3)4/h14-15,19-21,23,28H,6-13,16-18,31H2,1-5H3,(H,34,35)/t21?,23?,28-/m0/s1.

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

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid has a molecular weight of 565.70 g/mol, XLogP of 6.13, 19 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-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66947059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).