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

C31H49NO9 — CID 66946678

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

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid (PubChem CID 66946678) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
• PubChem CID: 66946678
• Molecular Formula: C31H49NO9
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.34
• IUPAC Name: (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
• SMILES: CCCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OCC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
• InChI: InChI=1S/C31H49NO9/c1-7-10-12-14-26(33)40-24-17-16-23(18-25(24)41-27(34)15-13-11-8-2)28(29(32)30(35)36)21(5)22(6)39-31(37)38-19-20(4)9-3/h16-18,20-22,28-29H,7-15,19,32H2,1-6H3,(H,35,36)/t20?,21?,22?,28?,29-/m0/s1
• InChIKey: CNXJFYAZSJVKEZ-SZFNJJLGSA-N
• XLogP: 6.38
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	6.38
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]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid (CID 66946678) is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid.

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

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

The InChIKey is CNXJFYAZSJVKEZ-SZFNJJLGSA-N. The full InChI is InChI=1S/C31H49NO9/c1-7-10-12-14-26(33)40-24-17-16-23(18-25(24)41-27(34)15-13-11-8-2)28(29(32)30(35)36)21(5)22(6)39-31(37)38-19-20(4)9-3/h16-18,20-22,28-29H,7-15,19,32H2,1-6H3,(H,35,36)/t20?,21?,22?,28?,29-/m0/s1.

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

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid has a molecular weight of 579.73 g/mol, XLogP of 6.38, 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]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66946678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).