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

C37H56N2O9 — CID 66884959

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

(3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 66884959) has the molecular formula C37H56N2O9 and a molecular weight of 672.86 g/mol. Its IUPAC name is (3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 66884959
• Molecular Formula: C37H56N2O9
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.40
• IUPAC Name: (3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)O)C(C(C)(C)C)[C@H]2OC[C@@H](C)O)cc1
• InChI: InChI=1S/C37H56N2O9/c1-26(40)24-48-34-33(28-11-13-29(14-12-28)45-20-8-7-18-43-5)32(23-39(36(41)42)35(34)37(2,3)4)47-25-27-10-15-31-30(22-27)38(17-21-46-31)16-9-19-44-6/h10-15,22,26,32-35,40H,7-9,16-21,23-25H2,1-6H3,(H,41,42)/t26-,32+,33-,34+,35?/m1/s1
• InChIKey: SHLGWZBAZORKSV-PMBMXZQASA-N
• XLogP: 5.57
• 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	5.57
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,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 66884959) is (3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)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,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)O)C(C(C)(C)C)[C@H]2OC[C@@H](C)O)cc1.

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

The InChIKey is SHLGWZBAZORKSV-PMBMXZQASA-N. The full InChI is InChI=1S/C37H56N2O9/c1-26(40)24-48-34-33(28-11-13-29(14-12-28)45-20-8-7-18-43-5)32(23-39(36(41)42)35(34)37(2,3)4)47-25-27-10-15-31-30(22-27)38(17-21-46-31)16-9-19-44-6/h10-15,22,26,32-35,40H,7-9,16-21,23-25H2,1-6H3,(H,41,42)/t26-,32+,33-,34+,35?/m1/s1.

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

(3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)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 5.57, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-tert-butyl-3-[(2R)-2-hydroxypropoxy]-4-[4-(4-methoxybutoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66884959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).