2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione

C73H85F3N18O18S — CID 158086236

About 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione

2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione (PubChem CID 158086236) has the molecular formula C73H85F3N18O18S and a molecular weight of 1591.65 g/mol. Its IUPAC name is 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
• PubChem CID: 158086236
• Molecular Formula: C73H85F3N18O18S
• Molecular Weight: 1591.65 g/mol
• Exact Mass: 1590.60
• IUPAC Name: 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
• SMILES: CC(C)(C)OC(=O)N=C(N)N.COc1ccc(Cn2c(NCC(=O)O)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.COc1ccc(Cn2c(SC)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.NCC(=O)O.[H]/N=C(/NC(=O)CNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H30FN7O6.C20H19FN4O5.C19H18FN3O3S.C6H13N3O2.C2H5NO2/c1-26(2,3)40-24(37)31-21(28)30-20(35)13-29-22-32-23(36)34(15-16-5-9-18(27)10-6-16)25(38)33(22)14-17-7-11-19(39-4)12-8-17;1-30-16-8-4-14(5-9-16)11-24-18(22-10-17(26)27)23-19(28)25(20(24)29)12-13-2-6-15(21)7-3-13;1-26-16-9-5-14(6-10-16)12-23-18(27-2)21-17(24)22(19(23)25)11-13-3-7-15(20)8-4-13;1-6(2,3)11-5(10)9-4(7)8;3-1-2(4)5/h5-12H,13-15H2,1-4H3,(H,29,32,36)(H3,28,30,31,35,37);2-9H,10-12H2,1H3,(H,26,27)(H,22,23,28);3-10H,11-12H2,1-2H3;1-3H3,(H4,7,8,9,10);1,3H2,(H,4,5)
• InChIKey: FNNYYRCHQJHXFP-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 505.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione?

The IUPAC name of 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione (CID 158086236) is 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione?

The canonical SMILES for 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione is CC(C)(C)OC(=O)N=C(N)N.COc1ccc(Cn2c(NCC(=O)O)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.COc1ccc(Cn2c(SC)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.NCC(=O)O.[H]/N=C(/NC(=O)CNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione?

The InChIKey is FNNYYRCHQJHXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O6.C20H19FN4O5.C19H18FN3O3S.C6H13N3O2.C2H5NO2/c1-26(2,3)40-24(37)31-21(28)30-20(35)13-29-22-32-23(36)34(15-16-5-9-18(27)10-6-16)25(38)33(22)14-17-7-11-19(39-4)12-8-17;1-30-16-8-4-14(5-9-16)11-24-18(22-10-17(26)27)23-19(28)25(20(24)29)12-13-2-6-15(21)7-3-13;1-26-16-9-5-14(6-10-16)12-23-18(27-2)21-17(24)22(19(23)25)11-13-3-7-15(20)8-4-13;1-6(2,3)11-5(10)9-4(7)8;3-1-2(4)5/h5-12H,13-15H2,1-4H3,(H,29,32,36)(H3,28,30,31,35,37);2-9H,10-12H2,1H3,(H,26,27)(H,22,23,28);3-10H,11-12H2,1-2H3;1-3H3,(H4,7,8,9,10);1,3H2,(H,4,5).

What are the key properties of 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione?

2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione has a molecular weight of 1591.65 g/mol, XLogP of 4.38, 23 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetic acid;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl N-[N-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetyl]carbamimidoyl]carbamate;2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]acetic acid;3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 158086236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).