methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate

C15H20F3NO3S — CID 54671224

IUPACmethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C15H20F3NO3S/c1-15(2,3)23(21)19-10(7-14(20)22-4)5-9-6-12(17)13(18)8-11(9)16/h6,8,10,19H,5,7H2,1-4H3/t10-,23+/m1/s1
InChIKeyQSXHXRSVFVEOBW-WYVULQQZSA-N
MW351.39 g/mol
LogP2.63
Rot. Bonds6

About methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate

methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 54671224) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID54671224
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Namemethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C15H20F3NO3S/c1-15(2,3)23(21)19-10(7-14(20)22-4)5-9-6-12(17)13(18)8-11(9)16/h6,8,10,19H,5,7H2,1-4H3/t10-,23+/m1/s1
InChIKeyQSXHXRSVFVEOBW-WYVULQQZSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate (CID 54671224) is methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate is COC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)N[S@@](=O)C(C)(C)C.
What is the InChIKey of methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is QSXHXRSVFVEOBW-WYVULQQZSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c1-15(2,3)23(21)19-10(7-14(20)22-4)5-9-6-12(17)13(18)8-11(9)16/h6,8,10,19H,5,7H2,1-4H3/t10-,23+/m1/s1.
What are the key properties of methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate?
methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 351.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 54671224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).