2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid

C16H20F3NO7S — CID 141060917

IUPAC2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1S(=O)(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO7S/c1-15(2,3)27-14(22)20-11(13(21)26-4)7-9-5-6-10(16(17,18)19)8-12(9)28(23,24)25/h5-6,8,11H,7H2,1-4H3,(H,20,22)(H,23,24,25)/t11-/m0/s1
InChIKeyLUPQKGOXBKBOHR-NSHDSACASA-N
MW427.40 g/mol
LogP2.56
Rot. Bonds5

About 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid

2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid (PubChem CID 141060917) has the molecular formula C16H20F3NO7S and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid
PubChem CID141060917
Molecular FormulaC16H20F3NO7S
Molecular Weight427.40 g/mol
Exact Mass427.09
IUPAC Name2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1S(=O)(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO7S/c1-15(2,3)27-14(22)20-11(13(21)26-4)7-9-5-6-10(16(17,18)19)8-12(9)28(23,24)25/h5-6,8,11H,7H2,1-4H3,(H,20,22)(H,23,24,25)/t11-/m0/s1
InChIKeyLUPQKGOXBKBOHR-NSHDSACASA-N
XLogP2.56
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(4-(difluoromethyl)phenyl)propanoate
CID 124201580
Ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 134838014
ethyl (2S)-3-[4-[benzenesulfonyl(fluoro)methyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135069965
ethyl (2R)-3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178251286
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 19604198
Methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21962103
Ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 44608781
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid
CID 53881028
Boc-Phe(Tf)-OEt
CID 54198770
N-Boc-4-(Trifluoromethanesulfonyl)-L-phenylalanine Methyl Ester
CID 54475166
(R)-N-(tert-Butoxycarbonyl)-2-fluoro-4-trifluoromethyl-phenylalanine methyl ester
CID 57518295
(S)-Methyl 2-(tert-butoxycarbonylamino)-3-(4-(1,1-difluoroethyl)phenyl)propanoate
CID 57991922

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid (CID 141060917) is 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid is COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1S(=O)(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is LUPQKGOXBKBOHR-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F3NO7S/c1-15(2,3)27-14(22)20-11(13(21)26-4)7-9-5-6-10(16(17,18)19)8-12(9)28(23,24)25/h5-6,8,11H,7H2,1-4H3,(H,20,22)(H,23,24,25)/t11-/m0/s1.
What are the key properties of 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid?
2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 427.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 141060917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).