2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea

C47H46ClF7N11O23PS3 — CID 173260504

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea (PubChem CID 173260504) has the molecular formula C47H46ClF7N11O23PS3 and a molecular weight of 1428.55 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea
• PubChem CID: 173260504
• Molecular Formula: C47H46ClF7N11O23PS3
• Molecular Weight: 1428.55 g/mol
• Exact Mass: 1427.12
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea
• SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.CP(=O)(O)CCC(N)C(=O)O.O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c1ccccc1C(=O)O.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H7ClF3NO5.C14H10F4N4O7S.C14H17N5O7S2.C5H12NO4P/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24;1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;1-11(9,10)3-2-4(6)5(7)8/h1-6H,(H,20,21);1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);5-8H,4H2,1-3H3,(H2,16,17,18,19,20);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: MCWAOIIOIAQCDD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 513.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1428.55
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea?

The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea (CID 173260504) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea.

What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea?

The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea is CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.CP(=O)(O)CCC(N)C(=O)O.O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c1ccccc1C(=O)O.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea?

The InChIKey is MCWAOIIOIAQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO5.C14H10F4N4O7S.C14H17N5O7S2.C5H12NO4P/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24;1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;1-11(9,10)3-2-4(6)5(7)8/h1-6H,(H,20,21);1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);5-8H,4H2,1-3H3,(H2,16,17,18,19,20);4H,2-3,6H2,1H3,(H,7,8)(H,9,10).

What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea?

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea has a molecular weight of 1428.55 g/mol, XLogP of 6.53, 23 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea is sourced from PubChem (CID 173260504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).