tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

C72H92N10O11 — CID 123816916

IUPACtert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
SMILESC[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(N)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(Nc2ncccc2N)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23N3O3.C19H23N3O4.C19H25N3O2.C14H21NO2/c1-13(18(24)26-20(2,3)4)12-14-7-9-15(10-8-14)23-17-16(22-19(23)25)6-5-11-21-17;1-13(18(23)26-19(2,3)4)12-14-7-9-15(10-8-14)21-17-16(22(24)25)6-5-11-20-17;1-13(18(23)24-19(2,3)4)12-14-7-9-15(10-8-14)22-17-16(20)6-5-11-21-17;1-10(13(16)17-14(2,3)4)9-11-5-7-12(15)8-6-11/h5-11,13H,12H2,1-4H3,(H,22,25);5-11,13H,12H2,1-4H3,(H,20,21);5-11,13H,12,20H2,1-4H3,(H,21,22);5-8,10H,9,15H2,1-4H3/t3*13-;10-/m0000/s1
InChIKeyQHZMNPVEOYGPJV-YNLNACAJSA-N
MW1273.59 g/mol
LogP14.20
Rot. Bonds18

About tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (PubChem CID 123816916) has the molecular formula C72H92N10O11 and a molecular weight of 1273.59 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
PubChem CID123816916
Molecular FormulaC72H92N10O11
Molecular Weight1273.59 g/mol
Exact Mass1272.69
IUPAC Nametert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
SMILESC[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(N)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(Nc2ncccc2N)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23N3O3.C19H23N3O4.C19H25N3O2.C14H21NO2/c1-13(18(24)26-20(2,3)4)12-14-7-9-15(10-8-14)23-17-16(22-19(23)25)6-5-11-21-17;1-13(18(23)26-19(2,3)4)12-14-7-9-15(10-8-14)21-17-16(22(24)25)6-5-11-20-17;1-13(18(23)24-19(2,3)4)12-14-7-9-15(10-8-14)22-17-16(20)6-5-11-21-17;1-10(13(16)17-14(2,3)4)9-11-5-7-12(15)8-6-11/h5-11,13H,12H2,1-4H3,(H,22,25);5-11,13H,12H2,1-4H3,(H,20,21);5-11,13H,12,20H2,1-4H3,(H,21,22);5-8,10H,9,15H2,1-4H3/t3*13-;10-/m0000/s1
InChIKeyQHZMNPVEOYGPJV-YNLNACAJSA-N
XLogP14.20
TPSA300.90 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.59
LogP ≤ 514.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate with MolForge

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Related Compounds

tert-butyl 4-[5-nitro-6-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-pyridinyl]-3-phenylpiperazine-1-carboxylate
CID 137633180
tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 11993010
tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 58011171
tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 58090997
tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 58812173
tert-butyl 2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 67428894
Tert-butyl 2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 67430945
tert-butyl (2S)-2-[[2-(diethylamino)-5-nitrosopyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
CID 88893536
benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate;tert-butyl (2R)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2R)-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 90719018
acetyl acetate;5-nitropyridin-2-amine;N-(5-nitro-2-pyridinyl)acetamide;(2S)-N-[4-[5-(2-oxopropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 157777923
benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-[(3-amino-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propan-2-yl]carbamate;benzyl N-[(2R)-1-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-yl]carbamate
CID 158244317
tert-butyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-(4-nitrophenyl)propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate;2,4-dichloro-5-nitropyrimidine;ethyl acetate;N-ethylethanamine
CID 158479716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (CID 123816916) is tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is C[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(N)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(Nc2ncccc2N)cc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The InChIKey is QHZMNPVEOYGPJV-YNLNACAJSA-N. The full InChI is InChI=1S/C20H23N3O3.C19H23N3O4.C19H25N3O2.C14H21NO2/c1-13(18(24)26-20(2,3)4)12-14-7-9-15(10-8-14)23-17-16(22-19(23)25)6-5-11-21-17;1-13(18(23)26-19(2,3)4)12-14-7-9-15(10-8-14)21-17-16(22(24)25)6-5-11-20-17;1-13(18(23)24-19(2,3)4)12-14-7-9-15(10-8-14)22-17-16(20)6-5-11-21-17;1-10(13(16)17-14(2,3)4)9-11-5-7-12(15)8-6-11/h5-11,13H,12H2,1-4H3,(H,22,25);5-11,13H,12H2,1-4H3,(H,20,21);5-11,13H,12,20H2,1-4H3,(H,21,22);5-8,10H,9,15H2,1-4H3/t3*13-;10-/m0000/s1.
What are the key properties of tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate has a molecular weight of 1273.59 g/mol, XLogP of 14.20, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-methylpropanoate;tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate;tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is sourced from PubChem (CID 123816916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).