propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

C22H28NO7P — CID 130300862

IUPACpropan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C22H28NO7P/c1-15(2)29-22(26)16(3)23-31(27,14-28-4)30-21-12-18(11-20(25)13-21)6-5-17-7-9-19(24)10-8-17/h5-13,15-16,24-25H,14H2,1-4H3,(H,23,27)/b6-5+/t16-,31?/m0/s1
InChIKeyUAAQWRNIPNAPAE-POOUSEMJSA-N
MW449.44 g/mol
LogP4.37
Rot. Bonds10

About propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130300862) has the molecular formula C22H28NO7P and a molecular weight of 449.44 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130300862
Molecular FormulaC22H28NO7P
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Namepropan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C22H28NO7P/c1-15(2)29-22(26)16(3)23-31(27,14-28-4)30-21-12-18(11-20(25)13-21)6-5-17-7-9-19(24)10-8-17/h5-13,15-16,24-25H,14H2,1-4H3,(H,23,27)/b6-5+/t16-,31?/m0/s1
InChIKeyUAAQWRNIPNAPAE-POOUSEMJSA-N
XLogP4.37
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174885107
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl (2S)-2-[[1-aminoethoxy(methoxymethyl)phosphoryl]amino]propanoate
CID 170045491
O-silyl resveratrol
CID 171364243
propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130300917
propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride
CID 174884533
propan-2-yl (2S)-2-[[[2-butan-2-yl-6-[(1R)-1-cyclopropylethyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324027
propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate
CID 126647572
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;phosphoric acid
CID 25189491
2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
CID 174991137

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (CID 130300862) is propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is COCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is UAAQWRNIPNAPAE-POOUSEMJSA-N. The full InChI is InChI=1S/C22H28NO7P/c1-15(2)29-22(26)16(3)23-31(27,14-28-4)30-21-12-18(11-20(25)13-21)6-5-17-7-9-19(24)10-8-17/h5-13,15-16,24-25H,14H2,1-4H3,(H,23,27)/b6-5+/t16-,31?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 449.44 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130300862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).