2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid

C28H36Cl4N3O10P — CID 70135444

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.COc1c(Cl)ccc(Cl)c1C(=O)O.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C15H18Cl2N2O3.C8H6Cl2O3.C5H12NO4P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;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/h6-8H,1-5H3;2-3H,1H3,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyKPFMSZROSYHNCM-UHFFFAOYSA-N
MW747.39 g/mol
LogP6.61
Rot. Bonds9

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 70135444) has the molecular formula C28H36Cl4N3O10P and a molecular weight of 747.39 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid
PubChem CID70135444
Molecular FormulaC28H36Cl4N3O10P
Molecular Weight747.39 g/mol
Exact Mass745.09
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.COc1c(Cl)ccc(Cl)c1C(=O)O.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C15H18Cl2N2O3.C8H6Cl2O3.C5H12NO4P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;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/h6-8H,1-5H3;2-3H,1H3,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyKPFMSZROSYHNCM-UHFFFAOYSA-N
XLogP6.61
TPSA204.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.39
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid (CID 70135444) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.COc1c(Cl)ccc(Cl)c1C(=O)O.CP(=O)(O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is KPFMSZROSYHNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C8H6Cl2O3.C5H12NO4P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;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/h6-8H,1-5H3;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;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 747.39 g/mol, XLogP of 6.61, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 70135444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).