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

C20H30Cl2N3O7P — CID 70137440

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
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C15H18Cl2N2O3.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;1-11(9,10)3-2-4(6)5(7)8/h6-8H,1-5H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyYHIUFBVAERVLJB-UHFFFAOYSA-N
MW526.35 g/mol
LogP3.91
Rot. Bonds7

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

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 (PubChem CID 70137440) has the molecular formula C20H30Cl2N3O7P and a molecular weight of 526.35 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.

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
PubChem CID70137440
Molecular FormulaC20H30Cl2N3O7P
Molecular Weight526.35 g/mol
Exact Mass525.12
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
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C15H18Cl2N2O3.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;1-11(9,10)3-2-4(6)5(7)8/h6-8H,1-5H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyYHIUFBVAERVLJB-UHFFFAOYSA-N
XLogP3.91
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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?
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 (CID 70137440) 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.
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?
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 is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.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?
The InChIKey is YHIUFBVAERVLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.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;1-11(9,10)3-2-4(6)5(7)8/h6-8H,1-5H3;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?
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 has a molecular weight of 526.35 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 70137440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).