(2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid

C27H38N2O7SSi — CID 174056890

IUPAC(2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC(C)(C)[Si](OCCCNC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CCN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38N2O7SSi/c1-27(2,3)38(22-12-7-5-8-13-22,23-14-9-6-10-15-23)35-19-11-17-28-25(30)24-20-21(36-37(4,33)34)16-18-29(24)26(31)32/h5-10,12-15,21,24H,11,16-20H2,1-4H3,(H,28,30)(H,31,32)/t21-,24+/m1/s1
InChIKeySBMBHIIHTWUCMA-QPPBQGQZSA-N
MW562.76 g/mol
LogP2.56
Rot. Bonds10

About (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid

(2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid (PubChem CID 174056890) has the molecular formula C27H38N2O7SSi and a molecular weight of 562.76 g/mol. Its IUPAC name is (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid
PubChem CID174056890
Molecular FormulaC27H38N2O7SSi
Molecular Weight562.76 g/mol
Exact Mass562.22
IUPAC Name(2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC(C)(C)[Si](OCCCNC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CCN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38N2O7SSi/c1-27(2,3)38(22-12-7-5-8-13-22,23-14-9-6-10-15-23)35-19-11-17-28-25(30)24-20-21(36-37(4,33)34)16-18-29(24)26(31)32/h5-10,12-15,21,24H,11,16-20H2,1-4H3,(H,28,30)(H,31,32)/t21-,24+/m1/s1
InChIKeySBMBHIIHTWUCMA-QPPBQGQZSA-N
XLogP2.56
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid (CID 174056890) is (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid is CC(C)(C)[Si](OCCCNC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CCN1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is SBMBHIIHTWUCMA-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H38N2O7SSi/c1-27(2,3)38(22-12-7-5-8-13-22,23-14-9-6-10-15-23)35-19-11-17-28-25(30)24-20-21(36-37(4,33)34)16-18-29(24)26(31)32/h5-10,12-15,21,24H,11,16-20H2,1-4H3,(H,28,30)(H,31,32)/t21-,24+/m1/s1.
What are the key properties of (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid?
(2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 562.76 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[3-[tert-butyl(diphenyl)silyl]oxypropylcarbamoyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 174056890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).