(3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C37H56N2O9 — CID 66886291

About (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

(3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 66886291) has the molecular formula C37H56N2O9 and a molecular weight of 672.86 g/mol. Its IUPAC name is (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 66886291
• Molecular Formula: C37H56N2O9
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.40
• IUPAC Name: (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C(C(C)(C)C)[C@@H](OCC[C@@H](C)O)[C@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C37H56N2O9/c1-26(40)14-18-47-34-33(29-11-8-27(9-12-29)24-45-21-20-44-6)32(23-39(36(41)42)35(34)37(2,3)4)48-25-28-10-13-31-30(22-28)38(16-19-46-31)15-7-17-43-5/h8-13,22,26,32-35,40H,7,14-21,23-25H2,1-6H3,(H,41,42)/t26-,32+,33+,34+,35?/m1/s1
• InChIKey: VVAYPKMYGRLYFS-LMEWPCRSSA-N
• XLogP: 5.32
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 66886291) is (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C(C(C)(C)C)[C@@H](OCC[C@@H](C)O)[C@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is VVAYPKMYGRLYFS-LMEWPCRSSA-N. The full InChI is InChI=1S/C37H56N2O9/c1-26(40)14-18-47-34-33(29-11-8-27(9-12-29)24-45-21-20-44-6)32(23-39(36(41)42)35(34)37(2,3)4)48-25-28-10-13-31-30(22-28)38(16-19-46-31)15-7-17-43-5/h8-13,22,26,32-35,40H,7,14-21,23-25H2,1-6H3,(H,41,42)/t26-,32+,33+,34+,35?/m1/s1.

What are the key properties of (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

(3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 672.86 g/mol, XLogP of 5.32, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-tert-butyl-3-[(3R)-3-hydroxybutoxy]-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66886291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).