ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate

C14H21BrN2O3S — CID 146182897

IUPACethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
SMILESCCOC(=O)C[C@H](NS(=O)C(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C14H21BrN2O3S/c1-5-20-13(18)9-11(17-21(19)14(2,3)4)10-6-7-16-12(15)8-10/h6-8,11,17H,5,9H2,1-4H3/t11-,21?/m0/s1
InChIKeyVVUIYPKZEFMRNE-QHIQZGGMSA-N
MW377.30 g/mol
LogP2.89
Rot. Bonds6

About ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate

ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate (PubChem CID 146182897) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
PubChem CID146182897
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Nameethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
SMILESCCOC(=O)C[C@H](NS(=O)C(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C14H21BrN2O3S/c1-5-20-13(18)9-11(17-21(19)14(2,3)4)10-6-7-16-12(15)8-10/h6-8,11,17H,5,9H2,1-4H3/t11-,21?/m0/s1
InChIKeyVVUIYPKZEFMRNE-QHIQZGGMSA-N
XLogP2.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.89
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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Related Compounds

[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium
CID 175797647
N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86640807
(R)-N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 59278411
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
4-[(1S)-1-(tert-butylsulfinylamino)propyl]pyridine-2-carboxamide
CID 59278114
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
CID 101363850
ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane
CID 164956290

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate?
The IUPAC name of ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate (CID 146182897) is ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate.
What is the SMILES notation for ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate?
The canonical SMILES for ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate is CCOC(=O)C[C@H](NS(=O)C(C)(C)C)c1ccnc(Br)c1.
What is the InChIKey of ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate?
The InChIKey is VVUIYPKZEFMRNE-QHIQZGGMSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-5-20-13(18)9-11(17-21(19)14(2,3)4)10-6-7-16-12(15)8-10/h6-8,11,17H,5,9H2,1-4H3/t11-,21?/m0/s1.
What are the key properties of ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate?
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate has a molecular weight of 377.30 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate is sourced from PubChem (CID 146182897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).