[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate

C16H24FNO7S2 — CID 122659375

IUPAC[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](CF)[C@@H](OS(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H24FNO7S2/c1-16(2,3)24-15(19)18-13(10-17)14(25-27(5,22)23)11-6-8-12(9-7-11)26(4,20)21/h6-9,13-14H,10H2,1-5H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyNUOGVHXKJPGXCP-KGLIPLIRSA-N
MW425.50 g/mol
LogP1.97
Rot. Bonds7

About [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate

[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate (PubChem CID 122659375) has the molecular formula C16H24FNO7S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
PubChem CID122659375
Molecular FormulaC16H24FNO7S2
Molecular Weight425.50 g/mol
Exact Mass425.10
IUPAC Name[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](CF)[C@@H](OS(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H24FNO7S2/c1-16(2,3)24-15(19)18-13(10-17)14(25-27(5,22)23)11-6-8-12(9-7-11)26(4,20)21/h6-9,13-14H,10H2,1-5H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyNUOGVHXKJPGXCP-KGLIPLIRSA-N
XLogP1.97
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
CID 42631465
4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid
CID 25104466
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] [(1S,2R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] hydrogen phosphate
CID 72946955
sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate
CID 25104465
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
CID 88584983
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride
CID 24990645
1-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]carbonyloxypropan-2-yl [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] carbonate
CID 23653291
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138
3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
CID 164592467
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-3-propan-2-yloxypropanamide
CID 19857342

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate?
The IUPAC name of [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate (CID 122659375) is [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate.
What is the SMILES notation for [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate?
The canonical SMILES for [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](CF)[C@@H](OS(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate?
The InChIKey is NUOGVHXKJPGXCP-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24FNO7S2/c1-16(2,3)24-15(19)18-13(10-17)14(25-27(5,22)23)11-6-8-12(9-7-11)26(4,20)21/h6-9,13-14H,10H2,1-5H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate?
[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate has a molecular weight of 425.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate is sourced from PubChem (CID 122659375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).