2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

C22H28NO7P — CID 174885107

IUPAC2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(NC(C)(C(=O)O)C(C)C)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C22H28NO7P/c1-15(2)22(3,21(26)27)23-31(28,14-29-4)30-20-9-7-16(8-10-20)5-6-17-11-18(24)13-19(25)12-17/h5-13,15,24-25H,14H2,1-4H3,(H,23,28)(H,26,27)/b6-5+
InChIKeyAANKBRUIYZYFBY-AATRIKPKSA-N
MW449.44 g/mol
LogP4.53
Rot. Bonds10

About 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (PubChem CID 174885107) has the molecular formula C22H28NO7P and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
PubChem CID174885107
Molecular FormulaC22H28NO7P
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Name2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(NC(C)(C(=O)O)C(C)C)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C22H28NO7P/c1-15(2)22(3,21(26)27)23-31(28,14-29-4)30-20-9-7-16(8-10-20)5-6-17-11-18(24)13-19(25)12-17/h5-13,15,24-25H,14H2,1-4H3,(H,23,28)(H,26,27)/b6-5+
InChIKeyAANKBRUIYZYFBY-AATRIKPKSA-N
XLogP4.53
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (CID 174885107) is 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is COCP(=O)(NC(C)(C(=O)O)C(C)C)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The InChIKey is AANKBRUIYZYFBY-AATRIKPKSA-N. The full InChI is InChI=1S/C22H28NO7P/c1-15(2)22(3,21(26)27)23-31(28,14-29-4)30-20-9-7-16(8-10-20)5-6-17-11-18(24)13-19(25)12-17/h5-13,15,24-25H,14H2,1-4H3,(H,23,28)(H,26,27)/b6-5+.
What are the key properties of 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 449.44 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 174885107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).