(R)-b-(Boc-amino)-2,5-difluorobenzenebutanoic acid
PubChem CID: 11347588
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| Compound Synonyms | 486459-98-7, Sitagliptin Defuoro IMpurity 4, (R)-b-(Boc-amino)-2,5-difluorobenzenebutanoic acid, (3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic Acid, (3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic acid, (R)-3-[((tert-Butoxy)carbonyl)amino]-4-(2,5-difluorophenyl)butanoic Acid, MFCD09029663, GZ7Y2A878J, SCHEMBL1509219, DYAISPAQPPRCQC-LLVKDONJSA-N, AKOS015962698, (3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic Acid, BS-17102, FB103971, CS-0165424, D80588, (R)-b-(Boc-amino)-2,5-difluorobenzenebutanoicacid, (R)-beta-(Boc-amino)-2,5-difluorobenzenebutanoic acid, 3-[(tert-Butoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic acid, (3R)-, (3R)-3-[(1,1-dimethylethoxycarbonyl)amino]4-(2,5-difluorophenyl)butanoic acid, (betaR)-beta-[[(1,1-Dimethylethoxy)carbonyl]amino]-2,5-difluorobenzenebutanoic acid, Benzenebutanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-2,5-difluoro-, (betaR)-, (R)-3-((tert-butoxycarbonyl)amino)-4-(2,5-difluorophenyl)butanoic acid? (Sitagliptin Impurity pound(c), (R)-3-[((tert-Butoxy)carbonyl)amino]-4-(2,5-difluorophenyl)butanoic Acid, Benzenebutanoic acid, ss-[[(1,1-dimethylethoxy)carbonyl]amino]-2,5-difluoro-, (ssR)- (9CI, ACI), (ssR)-ss-[[(1,1-Dimethylethoxy)carbonyl]amino]-2,5-difluorobenzenebutanoic acid (ACI), (3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(2,5-difluorophenyl)butanoic a |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H19F2NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DYAISPAQPPRCQC-LLVKDONJSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.301 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.668 |
| Compound Name | (R)-b-(Boc-amino)-2,5-difluorobenzenebutanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.128 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 315.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4121773818181818 |
| Inchi | InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)7-9-6-10(16)4-5-12(9)17/h4-6,11H,7-8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1 |
| Smiles | CC(C)(C)OC(=O)N[C@H](CC1=C(C=CC(=C1)F)F)CC(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients