2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid

C44H45Cl3F5N6O18PS — CID 173262434

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1c(Cl)ccc(Cl)c1C(=O)O.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
InChIInChI=1S/C17H17ClFNO4.C14H10F4N4O7S.C8H6Cl2O3.C5H12NO4P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;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;1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);2-3H,1H3,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyHXNJBJVSLMAMNW-UHFFFAOYSA-N
MW1210.26 g/mol
LogP8.85
Rot. Bonds17

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 173262434) has the molecular formula C44H45Cl3F5N6O18PS and a molecular weight of 1210.26 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;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid
PubChem CID173262434
Molecular FormulaC44H45Cl3F5N6O18PS
Molecular Weight1210.26 g/mol
Exact Mass1208.12
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1c(Cl)ccc(Cl)c1C(=O)O.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
InChIInChI=1S/C17H17ClFNO4.C14H10F4N4O7S.C8H6Cl2O3.C5H12NO4P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;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;1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);2-3H,1H3,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyHXNJBJVSLMAMNW-UHFFFAOYSA-N
XLogP8.85
TPSA359.80 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001210.26
LogP ≤ 58.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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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;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid (CID 173262434) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid.
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;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1c(Cl)ccc(Cl)c1C(=O)O.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.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is HXNJBJVSLMAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C14H10F4N4O7S.C8H6Cl2O3.C5H12NO4P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;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;1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);2-3H,1H3,(H,11,12);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;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 1210.26 g/mol, XLogP of 8.85, 17 rotatable bonds, 7 hydrogen bond donors, and 17 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;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 173262434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).