(3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C31H42N2O9 — CID 152543070

About (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

(3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 152543070) has the molecular formula C31H42N2O9 and a molecular weight of 586.68 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 152543070
• Molecular Formula: C31H42N2O9
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.29
• IUPAC Name: (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)O)CC[C@]3(O)c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C31H42N2O9/c1-22(17-39-3)18-40-19-23-5-8-25(9-6-23)31(37)11-13-32(30(35)36)16-28(31)42-20-24-7-10-27-26(15-24)33(12-4-14-38-2)29(34)21-41-27/h5-10,15,22,28,37H,4,11-14,16-21H2,1-3H3,(H,35,36)/t22-,28-,31-/m0/s1
• InChIKey: YLYBFUNRNFRWKI-AZXNYEMZSA-N
• XLogP: 3.40
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 152543070) is (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)O)CC[C@]3(O)c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is YLYBFUNRNFRWKI-AZXNYEMZSA-N. The full InChI is InChI=1S/C31H42N2O9/c1-22(17-39-3)18-40-19-23-5-8-25(9-6-23)31(37)11-13-32(30(35)36)16-28(31)42-20-24-7-10-27-26(15-24)33(12-4-14-38-2)29(34)21-41-27/h5-10,15,22,28,37H,4,11-14,16-21H2,1-3H3,(H,35,36)/t22-,28-,31-/m0/s1.

What are the key properties of (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

(3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 586.68 g/mol, XLogP of 3.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 152543070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).