(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine

C186H204ClF4N13O24S6 — CID 167627301

IUPAC(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)O.CC[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.Nc1ccc(SCc2ccccc2)cc1.O=C(O)c1ccc(F)cc1
InChIInChI=1S/C30H27FN2O2S.C28H32N2O3S.C27H30FN3O4S.C24H25NOS.C23H20ClFN2O4S.C15H21NO4.C15H20O4.C13H13NS.C7H5FO2.C4H11N/c1-33(30(35)24-12-14-25(31)15-13-24)28(20-22-8-4-2-5-9-22)29(34)32-26-16-18-27(19-17-26)36-21-23-10-6-3-7-11-23;1-28(2,3)33-27(32)30(4)25(19-21-11-7-5-8-12-21)26(31)29-23-15-17-24(18-16-23)34-20-22-13-9-6-10-14-22;1-27(2,3)30-36(34,35)23-16-14-22(15-17-23)29-25(32)24(18-19-8-6-5-7-9-19)31(4)26(33)20-10-12-21(28)13-11-20;1-2-21(17-19-9-5-3-6-10-19)24(26)25-22-13-15-23(16-14-22)27-18-20-11-7-4-8-12-20;1-27(23(29)17-7-9-18(25)10-8-17)21(15-16-5-3-2-4-6-16)22(28)26-19-11-13-20(14-12-19)32(24,30)31;1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11;1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;8-6-3-1-5(2-4-6)7(9)10;1-4(2,3)5/h2-19,28H,20-21H2,1H3,(H,32,34);5-18,25H,19-20H2,1-4H3,(H,29,31);5-17,24,30H,18H2,1-4H3,(H,29,32);3-16,21H,2,17-18H2,1H3,(H,25,26);2-14,21H,15H2,1H3,(H,26,28);5-9,12H,10H2,1-4H3,(H,17,18);4-8,12H,9-10H2,1-3H3,(H,17,18);1-9H,10,14H2;1-4H,(H,9,10);5H2,1-3H3/t28-;25-;24-;2*21-;2*12-;;;/m0000001.../s1
InChIKeyNHFWORDJZGKKDF-XAYUVJJBSA-N
MW3309.59 g/mol
LogP38.36
Rot. Bonds53

About (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine

(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine (PubChem CID 167627301) has the molecular formula C186H204ClF4N13O24S6 and a molecular weight of 3309.59 g/mol. Its IUPAC name is (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine
PubChem CID167627301
Molecular FormulaC186H204ClF4N13O24S6
Molecular Weight3309.59 g/mol
Exact Mass3306.31
IUPAC Name(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)O.CC[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.Nc1ccc(SCc2ccccc2)cc1.O=C(O)c1ccc(F)cc1
InChIInChI=1S/C30H27FN2O2S.C28H32N2O3S.C27H30FN3O4S.C24H25NOS.C23H20ClFN2O4S.C15H21NO4.C15H20O4.C13H13NS.C7H5FO2.C4H11N/c1-33(30(35)24-12-14-25(31)15-13-24)28(20-22-8-4-2-5-9-22)29(34)32-26-16-18-27(19-17-26)36-21-23-10-6-3-7-11-23;1-28(2,3)33-27(32)30(4)25(19-21-11-7-5-8-12-21)26(31)29-23-15-17-24(18-16-23)34-20-22-13-9-6-10-14-22;1-27(2,3)30-36(34,35)23-16-14-22(15-17-23)29-25(32)24(18-19-8-6-5-7-9-19)31(4)26(33)20-10-12-21(28)13-11-20;1-2-21(17-19-9-5-3-6-10-19)24(26)25-22-13-15-23(16-14-22)27-18-20-11-7-4-8-12-20;1-27(23(29)17-7-9-18(25)10-8-17)21(15-16-5-3-2-4-6-16)22(28)26-19-11-13-20(14-12-19)32(24,30)31;1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11;1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;8-6-3-1-5(2-4-6)7(9)10;1-4(2,3)5/h2-19,28H,20-21H2,1H3,(H,32,34);5-18,25H,19-20H2,1-4H3,(H,29,31);5-17,24,30H,18H2,1-4H3,(H,29,32);3-16,21H,2,17-18H2,1H3,(H,25,26);2-14,21H,15H2,1H3,(H,26,28);5-9,12H,10H2,1-4H3,(H,17,18);4-8,12H,9-10H2,1-3H3,(H,17,18);1-9H,10,14H2;1-4H,(H,9,10);5H2,1-3H3/t28-;25-;24-;2*21-;2*12-;;;/m0000001.../s1
InChIKeyNHFWORDJZGKKDF-XAYUVJJBSA-N
XLogP38.36
TPSA536.06 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds53
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003309.59
LogP ≤ 538.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167613195
(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide
CID 167593912
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 142474792
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 146544712
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
(2S)-N-(4-benzylsulfanylphenyl)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanamide;(2S)-2-[(4-fluorophenyl)methoxy]-3-phenylpropanoic acid;4-methylaniline
CID 167709414
N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide
CID 156652832
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide
CID 156652761
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2S)-N-(4-benzylsulfanylphenyl)-2-(pyridin-3-ylmethyl)butanamide
CID 167600345
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine?
The IUPAC name of (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine (CID 167627301) is (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine.
What is the SMILES notation for (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine?
The canonical SMILES for (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine is CC(C)(C)N.CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)O.CC[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1.CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.Nc1ccc(SCc2ccccc2)cc1.O=C(O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine?
The InChIKey is NHFWORDJZGKKDF-XAYUVJJBSA-N. The full InChI is InChI=1S/C30H27FN2O2S.C28H32N2O3S.C27H30FN3O4S.C24H25NOS.C23H20ClFN2O4S.C15H21NO4.C15H20O4.C13H13NS.C7H5FO2.C4H11N/c1-33(30(35)24-12-14-25(31)15-13-24)28(20-22-8-4-2-5-9-22)29(34)32-26-16-18-27(19-17-26)36-21-23-10-6-3-7-11-23;1-28(2,3)33-27(32)30(4)25(19-21-11-7-5-8-12-21)26(31)29-23-15-17-24(18-16-23)34-20-22-13-9-6-10-14-22;1-27(2,3)30-36(34,35)23-16-14-22(15-17-23)29-25(32)24(18-19-8-6-5-7-9-19)31(4)26(33)20-10-12-21(28)13-11-20;1-2-21(17-19-9-5-3-6-10-19)24(26)25-22-13-15-23(16-14-22)27-18-20-11-7-4-8-12-20;1-27(23(29)17-7-9-18(25)10-8-17)21(15-16-5-3-2-4-6-16)22(28)26-19-11-13-20(14-12-19)32(24,30)31;1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11;1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;8-6-3-1-5(2-4-6)7(9)10;1-4(2,3)5/h2-19,28H,20-21H2,1H3,(H,32,34);5-18,25H,19-20H2,1-4H3,(H,29,31);5-17,24,30H,18H2,1-4H3,(H,29,32);3-16,21H,2,17-18H2,1H3,(H,25,26);2-14,21H,15H2,1H3,(H,26,28);5-9,12H,10H2,1-4H3,(H,17,18);4-8,12H,9-10H2,1-3H3,(H,17,18);1-9H,10,14H2;1-4H,(H,9,10);5H2,1-3H3/t28-;25-;24-;2*21-;2*12-;;;/m0000001.../s1.
What are the key properties of (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine?
(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine has a molecular weight of 3309.59 g/mol, XLogP of 38.36, 53 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide;(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;4-benzylsulfanylaniline;N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;tert-butyl N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate;N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-fluorobenzoic acid;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid;2-methylpropan-2-amine is sourced from PubChem (CID 167627301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).