ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate

C15H20BrF2NO3S — CID 163484354

IUPACethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
SMILESCCOC(=O)C[C@H](N[S@@](=O)C(C)(C)C)c1cc(Br)cc(F)c1F
InChIInChI=1S/C15H20BrF2NO3S/c1-5-22-13(20)8-12(19-23(21)15(2,3)4)10-6-9(16)7-11(17)14(10)18/h6-7,12,19H,5,8H2,1-4H3/t12-,23-/m0/s1
InChIKeyCHGXXRBIRBXOPB-MYODQAERSA-N
MW412.30 g/mol
LogP3.77
Rot. Bonds6

About ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate

ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate (PubChem CID 163484354) has the molecular formula C15H20BrF2NO3S and a molecular weight of 412.30 g/mol. Its IUPAC name is ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
PubChem CID163484354
Molecular FormulaC15H20BrF2NO3S
Molecular Weight412.30 g/mol
Exact Mass411.03
IUPAC Nameethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
SMILESCCOC(=O)C[C@H](N[S@@](=O)C(C)(C)C)c1cc(Br)cc(F)c1F
InChIInChI=1S/C15H20BrF2NO3S/c1-5-22-13(20)8-12(19-23(21)15(2,3)4)10-6-9(16)7-11(17)14(10)18/h6-7,12,19H,5,8H2,1-4H3/t12-,23-/m0/s1
InChIKeyCHGXXRBIRBXOPB-MYODQAERSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
CID 101363850
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 171826085
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
CID 167131088
CID 167131088
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane
CID 144693188
ethyl 3-(3,4,5-trifluoroanilino)butanoate
CID 62809931

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate (CID 163484354) is ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate is CCOC(=O)C[C@H](N[S@@](=O)C(C)(C)C)c1cc(Br)cc(F)c1F.
What is the InChIKey of ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate?
The InChIKey is CHGXXRBIRBXOPB-MYODQAERSA-N. The full InChI is InChI=1S/C15H20BrF2NO3S/c1-5-22-13(20)8-12(19-23(21)15(2,3)4)10-6-9(16)7-11(17)14(10)18/h6-7,12,19H,5,8H2,1-4H3/t12-,23-/m0/s1.
What are the key properties of ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate?
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate has a molecular weight of 412.30 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate is sourced from PubChem (CID 163484354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).