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

C30H47NO8 — CID 66943775

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

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid (PubChem CID 66943775) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid
• PubChem CID: 66943775
• Molecular Formula: C30H47NO8
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.33
• IUPAC Name: (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid
• SMILES: CCCCCC(=O)Oc1ccc(C(C(C)COC(=O)C(C)CCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
• InChI: InChI=1S/C30H47NO8/c1-6-9-11-14-25(32)38-23-17-16-22(18-24(23)39-26(33)15-12-10-7-2)27(28(31)29(34)35)21(5)19-37-30(36)20(4)13-8-3/h16-18,20-21,27-28H,6-15,19,31H2,1-5H3,(H,34,35)/t20?,21?,27?,28-/m0/s1
• InChIKey: IWLMOYZBDMIZJS-YXHBXGEOSA-N
• XLogP: 5.77
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.77
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-(2-methylpentanoyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid (CID 66943775) is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid is CCCCCC(=O)Oc1ccc(C(C(C)COC(=O)C(C)CCC)[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-methylpentanoyloxy)pentanoic acid?

The InChIKey is IWLMOYZBDMIZJS-YXHBXGEOSA-N. The full InChI is InChI=1S/C30H47NO8/c1-6-9-11-14-25(32)38-23-17-16-22(18-24(23)39-26(33)15-12-10-7-2)27(28(31)29(34)35)21(5)19-37-30(36)20(4)13-8-3/h16-18,20-21,27-28H,6-15,19,31H2,1-5H3,(H,34,35)/t20?,21?,27?,28-/m0/s1.

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

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.77, 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-(2-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66943775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).