(2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane

C18H28F2N2O5S — CID 158242782

IUPAC(2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ccc(F)cc1.F[C@H]1CCNC1.S
InChIInChI=1S/C14H18FNO5.C4H8FN.H2S/c1-14(2,3)21-13(20)16-10(12(18)19)11(17)8-4-6-9(15)7-5-8;5-4-1-2-6-3-4;/h4-7,10-11,17H,1-3H3,(H,16,20)(H,18,19);4,6H,1-3H2;1H2/t10-,11+;4-;/m10./s1
InChIKeyGFTBNMCQBIMVBZ-COJCVKLKSA-N
MW422.49 g/mol
LogP2.27
Rot. Bonds4

About (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane

(2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane (PubChem CID 158242782) has the molecular formula C18H28F2N2O5S and a molecular weight of 422.49 g/mol. Its IUPAC name is (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane.

Molecular Properties

Compound Name(2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane
PubChem CID158242782
Molecular FormulaC18H28F2N2O5S
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name(2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ccc(F)cc1.F[C@H]1CCNC1.S
InChIInChI=1S/C14H18FNO5.C4H8FN.H2S/c1-14(2,3)21-13(20)16-10(12(18)19)11(17)8-4-6-9(15)7-5-8;5-4-1-2-6-3-4;/h4-7,10-11,17H,1-3H3,(H,16,20)(H,18,19);4,6H,1-3H2;1H2/t10-,11+;4-;/m10./s1
InChIKeyGFTBNMCQBIMVBZ-COJCVKLKSA-N
XLogP2.27
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane?
The IUPAC name of (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane (CID 158242782) is (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane.
What is the SMILES notation for (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane?
The canonical SMILES for (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane is CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ccc(F)cc1.F[C@H]1CCNC1.S.
What is the InChIKey of (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane?
The InChIKey is GFTBNMCQBIMVBZ-COJCVKLKSA-N. The full InChI is InChI=1S/C14H18FNO5.C4H8FN.H2S/c1-14(2,3)21-13(20)16-10(12(18)19)11(17)8-4-6-9(15)7-5-8;5-4-1-2-6-3-4;/h4-7,10-11,17H,1-3H3,(H,16,20)(H,18,19);4,6H,1-3H2;1H2/t10-,11+;4-;/m10./s1.
What are the key properties of (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane?
(2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane has a molecular weight of 422.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-3-fluoropyrrolidine;sulfane is sourced from PubChem (CID 158242782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).