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

C146H194Cl2N42O33 — CID 158479716

About 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

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 (PubChem CID 158479716) has the molecular formula C146H194Cl2N42O33 and a molecular weight of 3136.32 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158479716
• Molecular Formula: C146H194Cl2N42O33
• Molecular Weight: 3136.32 g/mol
• Exact Mass: 3133.42
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(-n3c(=O)[nH]c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(N)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(Nc3ncccc3N)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.CCNCC.CCOC(C)=O.O=[N+]([O-])c1cnc(Cl)nc1Cl
• InChI: InChI=1S/C27H32N8O5.C26H32N8O6.C26H34N8O4.C21H28N6O6.C21H30N6O4.C13H18N2O4.C4HCl2N3O2.C4H11N.C4H8O2/c1-6-33(7-2)25-29-16-21(35(38)39)22(32-25)30-20(24(36)40-27(3,4)5)15-17-10-12-18(13-11-17)34-23-19(31-26(34)37)9-8-14-28-23;1-6-32(7-2)25-28-16-21(34(38)39)23(31-25)30-19(24(35)40-26(3,4)5)15-17-10-12-18(13-11-17)29-22-20(33(36)37)9-8-14-27-22;1-6-33(7-2)25-29-16-21(34(36)37)23(32-25)31-20(24(35)38-26(3,4)5)15-17-10-12-18(13-11-17)30-22-19(27)9-8-14-28-22;1-6-25(7-2)20-22-13-17(27(31)32)18(24-20)23-16(19(28)33-21(3,4)5)12-14-8-10-15(11-9-14)26(29)30;1-6-26(7-2)20-23-13-17(27(29)30)18(25-20)24-16(19(28)31-21(3,4)5)12-14-8-10-15(22)11-9-14;1-13(2,3)19-12(16)11(14)8-9-4-6-10(7-5-9)15(17)18;5-3-2(9(10)11)1-7-4(6)8-3;1-3-5-4-2;1-3-6-4(2)5/h8-14,16,20H,6-7,15H2,1-5H3,(H,31,37)(H,29,30,32);8-14,16,19H,6-7,15H2,1-5H3,(H,27,29)(H,28,30,31);8-14,16,20H,6-7,15,27H2,1-5H3,(H,28,30)(H,29,31,32);8-11,13,16H,6-7,12H2,1-5H3,(H,22,23,24);8-11,13,16H,6-7,12,22H2,1-5H3,(H,23,24,25);4-7,11H,8,14H2,1-3H3;1H;5H,3-4H2,1-2H3;3H2,1-2H3/t20-;19-;20-;2*16-;11-;;;/m000000.../s1
• InChIKey: HHJJQALYKXSVBO-DVEOOTSASA-N
• XLogP: 23.95
• TPSA: 994.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 65
• Rotatable Bonds: 60
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3136.32
LogP ≤ 5	23.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	65

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(-n3c(=O)[nH]c4cccnc43)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(N)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(Nc3ncccc3N)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc([N+](=O)[O-])c(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.CCNCC.CCOC(C)=O.O=[N+]([O-])c1cnc(Cl)nc1Cl.

What is the InChIKey of 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?

The InChIKey is HHJJQALYKXSVBO-DVEOOTSASA-N. The full InChI is InChI=1S/C27H32N8O5.C26H32N8O6.C26H34N8O4.C21H28N6O6.C21H30N6O4.C13H18N2O4.C4HCl2N3O2.C4H11N.C4H8O2/c1-6-33(7-2)25-29-16-21(35(38)39)22(32-25)30-20(24(36)40-27(3,4)5)15-17-10-12-18(13-11-17)34-23-19(31-26(34)37)9-8-14-28-23;1-6-32(7-2)25-28-16-21(34(38)39)23(31-25)30-19(24(35)40-26(3,4)5)15-17-10-12-18(13-11-17)29-22-20(33(36)37)9-8-14-27-22;1-6-33(7-2)25-29-16-21(34(36)37)23(32-25)31-20(24(35)38-26(3,4)5)15-17-10-12-18(13-11-17)30-22-19(27)9-8-14-28-22;1-6-25(7-2)20-22-13-17(27(31)32)18(24-20)23-16(19(28)33-21(3,4)5)12-14-8-10-15(11-9-14)26(29)30;1-6-26(7-2)20-23-13-17(27(29)30)18(25-20)24-16(19(28)31-21(3,4)5)12-14-8-10-15(22)11-9-14;1-13(2,3)19-12(16)11(14)8-9-4-6-10(7-5-9)15(17)18;5-3-2(9(10)11)1-7-4(6)8-3;1-3-5-4-2;1-3-6-4(2)5/h8-14,16,20H,6-7,15H2,1-5H3,(H,31,37)(H,29,30,32);8-14,16,19H,6-7,15H2,1-5H3,(H,27,29)(H,28,30,31);8-14,16,20H,6-7,15,27H2,1-5H3,(H,28,30)(H,29,31,32);8-11,13,16H,6-7,12H2,1-5H3,(H,22,23,24);8-11,13,16H,6-7,12,22H2,1-5H3,(H,23,24,25);4-7,11H,8,14H2,1-3H3;1H;5H,3-4H2,1-2H3;3H2,1-2H3/t20-;19-;20-;2*16-;11-;;;/m000000.../s1.

What are the key properties of 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?

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 has a molecular weight of 3136.32 g/mol, XLogP of 23.95, 60 rotatable bonds, 12 hydrogen bond donors, and 65 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158479716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).