2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate

C18H26NO7P — CID 176979521

IUPAC2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate
SMILESC=C(C)COC(=O)CC(C)(C)c1c(CC(N)=O)cc(C)cc1OP(=O)(O)O
InChIInChI=1S/C18H26NO7P/c1-11(2)10-25-16(21)9-18(4,5)17-13(8-15(19)20)6-12(3)7-14(17)26-27(22,23)24/h6-7H,1,8-10H2,2-5H3,(H2,19,20)(H2,22,23,24)
InChIKeyOABBNJXETSOHAC-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.28
Rot. Bonds9

About 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate

2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate (PubChem CID 176979521) has the molecular formula C18H26NO7P and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate
PubChem CID176979521
Molecular FormulaC18H26NO7P
Molecular Weight399.38 g/mol
Exact Mass399.14
IUPAC Name2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate
SMILESC=C(C)COC(=O)CC(C)(C)c1c(CC(N)=O)cc(C)cc1OP(=O)(O)O
InChIInChI=1S/C18H26NO7P/c1-11(2)10-25-16(21)9-18(4,5)17-13(8-15(19)20)6-12(3)7-14(17)26-27(22,23)24/h6-7H,1,8-10H2,2-5H3,(H2,19,20)(H2,22,23,24)
InChIKeyOABBNJXETSOHAC-UHFFFAOYSA-N
XLogP2.28
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate?
The IUPAC name of 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate (CID 176979521) is 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate.
What is the SMILES notation for 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate?
The canonical SMILES for 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate is C=C(C)COC(=O)CC(C)(C)c1c(CC(N)=O)cc(C)cc1OP(=O)(O)O.
What is the InChIKey of 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate?
The InChIKey is OABBNJXETSOHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO7P/c1-11(2)10-25-16(21)9-18(4,5)17-13(8-15(19)20)6-12(3)7-14(17)26-27(22,23)24/h6-7H,1,8-10H2,2-5H3,(H2,19,20)(H2,22,23,24).
What are the key properties of 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate?
2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate has a molecular weight of 399.38 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-[2-(2-amino-2-oxoethyl)-4-methyl-6-phosphonooxyphenyl]-3-methylbutanoate is sourced from PubChem (CID 176979521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).