fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H18FNO7S — CID 175852016

IUPACfluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OS(=O)(=O)F
InChIInChI=1S/C14H18FNO7S/c1-14(2,3)22-13(19)16-11(12(18)23-24(15,20)21)8-9-4-6-10(17)7-5-9/h4-7,11,17H,8H2,1-3H3,(H,16,19)/t11-/m0/s1
InChIKeyZSUJIJODEHIQTN-NSHDSACASA-N
MW363.36 g/mol
LogP1.59
Rot. Bonds5

About fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 175852016) has the molecular formula C14H18FNO7S and a molecular weight of 363.36 g/mol. Its IUPAC name is fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namefluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID175852016
Molecular FormulaC14H18FNO7S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Namefluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OS(=O)(=O)F
InChIInChI=1S/C14H18FNO7S/c1-14(2,3)22-13(19)16-11(12(18)23-24(15,20)21)8-9-4-6-10(17)7-5-9/h4-7,11,17H,8H2,1-3H3,(H,16,19)/t11-/m0/s1
InChIKeyZSUJIJODEHIQTN-NSHDSACASA-N
XLogP1.59
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4231441
2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126673261
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
CID 100959148

Frequently Asked Questions

What is the IUPAC name of fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 175852016) is fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OS(=O)(=O)F.
What is the InChIKey of fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZSUJIJODEHIQTN-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO7S/c1-14(2,3)22-13(19)16-11(12(18)23-24(15,20)21)8-9-4-6-10(17)7-5-9/h4-7,11,17H,8H2,1-3H3,(H,16,19)/t11-/m0/s1.
What are the key properties of fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 363.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 175852016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).