(2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride

C132H201ClF16N12O52 — CID 161164934

IUPAC(2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride
SMILESCCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O)[N+](=O)[O-].CCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)[N+](=O)[O-].CCOC(=O)C(N)CC(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O.CCOC(=O)[C@H](N)CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.NC(CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.N[C@@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.N[C@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.[Cl-].[NH3+][C@@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/2C23H32F2N2O7.2C23H34F2N2O5.4C10H17F2NO7.ClH/c2*1-5-18-14(3)20(33-13-16-10-8-7-9-11-16)19(26-15(4)28)21(34-18)23(24,25)12-17(27(30)31)22(29)32-6-2;2*1-5-18-14(3)20(31-13-16-10-8-7-9-11-16)19(27-15(4)28)21(32-18)23(24,25)12-17(26)22(29)30-6-2;4*11-10(12,1-3(13)9(18)19)8-7(17)6(16)5(15)4(2-14)20-8;/h2*7-11,14,17-21H,5-6,12-13H2,1-4H3,(H,26,28);2*7-11,14,17-21H,5-6,12-13,26H2,1-4H3,(H,27,28);4*3-8,14-17H,1-2,13H2,(H,18,19);1H/t14?,17?,18-,19+,20+,21+;14?,17?,18-,19-,20+,21+;14?,17-,18-,19-,20+,21+;14-,17?,18+,19-,20-,21-;3?,4-,5+,6+,7-,8+;2*3-,4+,5-,6-,7+,8-;3-,4-,5+,6+,7-,8+;/m11101001./s1
InChIKeyLVSKKMONZNSLAW-TVWXKNBASA-N
MW3127.51 g/mol
LogP-2.79
Rot. Bonds62

About (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride

(2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride (PubChem CID 161164934) has the molecular formula C132H201ClF16N12O52 and a molecular weight of 3127.51 g/mol. Its IUPAC name is (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride.

Molecular Properties

Compound Name(2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride
PubChem CID161164934
Molecular FormulaC132H201ClF16N12O52
Molecular Weight3127.51 g/mol
Exact Mass3125.29
IUPAC Name(2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride
SMILESCCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O)[N+](=O)[O-].CCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)[N+](=O)[O-].CCOC(=O)C(N)CC(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O.CCOC(=O)[C@H](N)CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.NC(CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.N[C@@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.N[C@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.[Cl-].[NH3+][C@@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/2C23H32F2N2O7.2C23H34F2N2O5.4C10H17F2NO7.ClH/c2*1-5-18-14(3)20(33-13-16-10-8-7-9-11-16)19(26-15(4)28)21(34-18)23(24,25)12-17(27(30)31)22(29)32-6-2;2*1-5-18-14(3)20(31-13-16-10-8-7-9-11-16)19(27-15(4)28)21(32-18)23(24,25)12-17(26)22(29)30-6-2;4*11-10(12,1-3(13)9(18)19)8-7(17)6(16)5(15)4(2-14)20-8;/h2*7-11,14,17-21H,5-6,12-13H2,1-4H3,(H,26,28);2*7-11,14,17-21H,5-6,12-13,26H2,1-4H3,(H,27,28);4*3-8,14-17H,1-2,13H2,(H,18,19);1H/t14?,17?,18-,19+,20+,21+;14?,17?,18-,19-,20+,21+;14?,17-,18-,19-,20+,21+;14-,17?,18+,19-,20-,21-;3?,4-,5+,6+,7-,8+;2*3-,4+,5-,6-,7+,8-;3-,4-,5+,6+,7-,8+;/m11101001./s1
InChIKeyLVSKKMONZNSLAW-TVWXKNBASA-N
XLogP-2.79
TPSA1049.26 Ų
H-Bond Donors30
H-Bond Acceptors53
Rotatable Bonds62
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003127.51
LogP ≤ 5-2.79
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1053

Analyze (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride?
The IUPAC name of (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride (CID 161164934) is (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride.
What is the SMILES notation for (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride?
The canonical SMILES for (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride is CCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O)[N+](=O)[O-].CCOC(=O)C(CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)[N+](=O)[O-].CCOC(=O)C(N)CC(F)(F)[C@H]1O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O.CCOC(=O)[C@H](N)CC(F)(F)[C@H]1O[C@H](CC)C(C)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.NC(CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.N[C@@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.N[C@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.[Cl-].[NH3+][C@@H](CC(F)(F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride?
The InChIKey is LVSKKMONZNSLAW-TVWXKNBASA-N. The full InChI is InChI=1S/2C23H32F2N2O7.2C23H34F2N2O5.4C10H17F2NO7.ClH/c2*1-5-18-14(3)20(33-13-16-10-8-7-9-11-16)19(26-15(4)28)21(34-18)23(24,25)12-17(27(30)31)22(29)32-6-2;2*1-5-18-14(3)20(31-13-16-10-8-7-9-11-16)19(27-15(4)28)21(32-18)23(24,25)12-17(26)22(29)30-6-2;4*11-10(12,1-3(13)9(18)19)8-7(17)6(16)5(15)4(2-14)20-8;/h2*7-11,14,17-21H,5-6,12-13H2,1-4H3,(H,26,28);2*7-11,14,17-21H,5-6,12-13,26H2,1-4H3,(H,27,28);4*3-8,14-17H,1-2,13H2,(H,18,19);1H/t14?,17?,18-,19+,20+,21+;14?,17?,18-,19-,20+,21+;14?,17-,18-,19-,20+,21+;14-,17?,18+,19-,20-,21-;3?,4-,5+,6+,7-,8+;2*3-,4+,5-,6-,7+,8-;3-,4-,5+,6+,7-,8+;/m11101001./s1.
What are the key properties of (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride?
(2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride has a molecular weight of 3127.51 g/mol, XLogP of -2.79, 62 rotatable bonds, 30 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;(2S)-2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;2-amino-4,4-difluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;[(1S)-1-carboxy-3,3-difluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]azanium;ethyl (2R)-4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-2-amino-4,4-difluorobutanoate;ethyl 4-[(2S,3R,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2S,3S,4S,5S,6R)-3-acetamido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-nitrobutanoate;chloride is sourced from PubChem (CID 161164934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).