(2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid

C24H39N3O6 — CID 69013437

About (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid

(2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid (PubChem CID 69013437) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid
• PubChem CID: 69013437
• Molecular Formula: C24H39N3O6
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.28
• IUPAC Name: (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid
• SMILES: COCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)O)C(C)C)CC1=O
• InChI: InChI=1S/C24H39N3O6/c1-16(2)17(23(30)31)12-20(28)18(25)13-26-14-22(29)27(15-24(26,3)4)19-8-6-7-9-21(19)33-11-10-32-5/h6-9,16-18,20,28H,10-15,25H2,1-5H3,(H,30,31)/t17-,18-,20-/m0/s1
• InChIKey: AISXKRBWFMXDDZ-BJLQDIEVSA-N
• XLogP: 1.57
• TPSA: 125.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid?

The IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid (CID 69013437) is (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid.

What is the SMILES notation for (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid?

The canonical SMILES for (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid is COCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)O)C(C)C)CC1=O.

What is the InChIKey of (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid?

The InChIKey is AISXKRBWFMXDDZ-BJLQDIEVSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-16(2)17(23(30)31)12-20(28)18(25)13-26-14-22(29)27(15-24(26,3)4)19-8-6-7-9-21(19)33-11-10-32-5/h6-9,16-18,20,28H,10-15,25H2,1-5H3,(H,30,31)/t17-,18-,20-/m0/s1.

What are the key properties of (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid?

(2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid has a molecular weight of 465.59 g/mol, XLogP of 1.57, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 69013437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).