methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate

C15H20FNO4S — CID 122401085

IUPACmethyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(F)Sc1ccccc1
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(19)17-11(13(18)20-4)12(16)22-10-8-6-5-7-9-10/h5-9,11-12H,1-4H3,(H,17,19)/t11-,12?/m0/s1
InChIKeyFOJZJLGJLDZCSE-PXYINDEMSA-N
MW329.39 g/mol
LogP3.14
Rot. Bonds5

About methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate

methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate (PubChem CID 122401085) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate
PubChem CID122401085
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Namemethyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(F)Sc1ccccc1
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(19)17-11(13(18)20-4)12(16)22-10-8-6-5-7-9-10/h5-9,11-12H,1-4H3,(H,17,19)/t11-,12?/m0/s1
InChIKeyFOJZJLGJLDZCSE-PXYINDEMSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate?
The IUPAC name of methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate (CID 122401085) is methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(F)Sc1ccccc1.
What is the InChIKey of methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate?
The InChIKey is FOJZJLGJLDZCSE-PXYINDEMSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-15(2,3)21-14(19)17-11(13(18)20-4)12(16)22-10-8-6-5-7-9-10/h5-9,11-12H,1-4H3,(H,17,19)/t11-,12?/m0/s1.
What are the key properties of methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate?
methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate has a molecular weight of 329.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate is sourced from PubChem (CID 122401085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).