(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid

C26H49NO5 — CID 11134228

IUPAC(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCC[C@@H]1C[C@@H](O)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(28)22(24(29)30)20-27(21)25(31)32-26(2,3)4/h21-23,28H,5-20H2,1-4H3,(H,29,30)/t21-,22+,23-/m1/s1
InChIKeyFFFVBTQGIOPHLQ-XPWALMASSA-N
MW455.68 g/mol
LogP6.54
Rot. Bonds15

About (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid

(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid (PubChem CID 11134228) has the molecular formula C26H49NO5 and a molecular weight of 455.68 g/mol. Its IUPAC name is (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid
PubChem CID11134228
Molecular FormulaC26H49NO5
Molecular Weight455.68 g/mol
Exact Mass455.36
IUPAC Name(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCC[C@@H]1C[C@@H](O)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(28)22(24(29)30)20-27(21)25(31)32-26(2,3)4/h21-23,28H,5-20H2,1-4H3,(H,29,30)/t21-,22+,23-/m1/s1
InChIKeyFFFVBTQGIOPHLQ-XPWALMASSA-N
XLogP6.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid (CID 11134228) is (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid is CCCCCCCCCCCCCCC[C@@H]1C[C@@H](O)[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid?
The InChIKey is FFFVBTQGIOPHLQ-XPWALMASSA-N. The full InChI is InChI=1S/C26H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(28)22(24(29)30)20-27(21)25(31)32-26(2,3)4/h21-23,28H,5-20H2,1-4H3,(H,29,30)/t21-,22+,23-/m1/s1.
What are the key properties of (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid?
(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid has a molecular weight of 455.68 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid is sourced from PubChem (CID 11134228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).