tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate

C18H22N2O5S — CID 11234301

IUPACtert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C18H22N2O5S/c1-18(2,3)24-17(21)16(19)11-13-9-10-14(12-20-13)25-26(22,23)15-7-5-4-6-8-15/h4-10,12,16H,11,19H2,1-3H3/t16-/m0/s1
InChIKeyRYIGHESCCKJHRG-INIZCTEOSA-N
MW378.45 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate

tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate (PubChem CID 11234301) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
PubChem CID11234301
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nametert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C18H22N2O5S/c1-18(2,3)24-17(21)16(19)11-13-9-10-14(12-20-13)25-26(22,23)15-7-5-4-6-8-15/h4-10,12,16H,11,19H2,1-3H3/t16-/m0/s1
InChIKeyRYIGHESCCKJHRG-INIZCTEOSA-N
XLogP2.06
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate (CID 11234301) is tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate is CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
The InChIKey is RYIGHESCCKJHRG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-18(2,3)24-17(21)16(19)11-13-9-10-14(12-20-13)25-26(22,23)15-7-5-4-6-8-15/h4-10,12,16H,11,19H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate?
tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate has a molecular weight of 378.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate is sourced from PubChem (CID 11234301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).