(3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C31H42N2O10 — CID 68833039

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

(3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 68833039) has the molecular formula C31H42N2O10 and a molecular weight of 602.68 g/mol. Its IUPAC name is (3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)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)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 68833039
• Molecular Formula: C31H42N2O10
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.28
• IUPAC Name: (3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)O)C[C@H]2OCC(=O)O)cc1
• InChI: InChI=1S/C31H42N2O10/c1-38-13-3-11-32-12-16-41-26-10-5-22(17-25(26)32)20-42-27-18-33(31(36)37)19-28(43-21-29(34)35)30(27)23-6-8-24(9-7-23)40-15-4-14-39-2/h5-10,17,27-28,30H,3-4,11-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t27-,28+,30+/m0/s1
• InChIKey: PNBDEDZSOUHDAN-PKZQBKLLSA-N
• XLogP: 3.47
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	3.47
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)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)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)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 68833039) is (3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)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)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)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)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)O)C[C@H]2OCC(=O)O)cc1.

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

The InChIKey is PNBDEDZSOUHDAN-PKZQBKLLSA-N. The full InChI is InChI=1S/C31H42N2O10/c1-38-13-3-11-32-12-16-41-26-10-5-22(17-25(26)32)20-42-27-18-33(31(36)37)19-28(43-21-29(34)35)30(27)23-6-8-24(9-7-23)40-15-4-14-39-2/h5-10,17,27-28,30H,3-4,11-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t27-,28+,30+/m0/s1.

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

(3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 602.68 g/mol, XLogP of 3.47, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68833039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).