tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate

C17H26BrClN2O3S — CID 88589033

IUPACtert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
SMILESCC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)cnc1Cl
InChIInChI=1S/C17H26BrClN2O3S/c1-15(2,3)24-13(22)9-17(7,21-25(23)16(4,5)6)12-8-11(18)10-20-14(12)19/h8,10,21H,9H2,1-7H3/t17-,25+/m0/s1
InChIKeyPHBFPRVXFRKWEL-SSOJOUAXSA-N
MW453.83 g/mol
LogP4.50
Rot. Bonds5

About tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate

tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate (PubChem CID 88589033) has the molecular formula C17H26BrClN2O3S and a molecular weight of 453.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
PubChem CID88589033
Molecular FormulaC17H26BrClN2O3S
Molecular Weight453.83 g/mol
Exact Mass452.05
IUPAC Nametert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
SMILESCC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)cnc1Cl
InChIInChI=1S/C17H26BrClN2O3S/c1-15(2,3)24-13(22)9-17(7,21-25(23)16(4,5)6)12-8-11(18)10-20-14(12)19/h8,10,21H,9H2,1-7H3/t17-,25+/m0/s1
InChIKeyPHBFPRVXFRKWEL-SSOJOUAXSA-N
XLogP4.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The IUPAC name of tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate (CID 88589033) is tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate is CC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)cnc1Cl.
What is the InChIKey of tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The InChIKey is PHBFPRVXFRKWEL-SSOJOUAXSA-N. The full InChI is InChI=1S/C17H26BrClN2O3S/c1-15(2,3)24-13(22)9-17(7,21-25(23)16(4,5)6)12-8-11(18)10-20-14(12)19/h8,10,21H,9H2,1-7H3/t17-,25+/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate has a molecular weight of 453.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate is sourced from PubChem (CID 88589033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).