carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate

C22H25NO8 — CID 137423914

IUPACcarbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
SMILESC=CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1.O=C(O)O
InChIInChI=1S/C21H23NO5.CH2O3/c1-2-13-27-21(26)19(14-16-5-10-18(24)11-6-16)22-20(25)12-7-15-3-8-17(23)9-4-15;2-1(3)4/h2-6,8-11,19,23-24H,1,7,12-14H2,(H,22,25);(H2,2,3,4)
InChIKeyLUQCFZUJBPAUOS-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.71
Rot. Bonds9

About carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate

carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate (PubChem CID 137423914) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate.

Molecular Properties

Compound Namecarbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
PubChem CID137423914
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Namecarbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
SMILESC=CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1.O=C(O)O
InChIInChI=1S/C21H23NO5.CH2O3/c1-2-13-27-21(26)19(14-16-5-10-18(24)11-6-16)22-20(25)12-7-15-3-8-17(23)9-4-15;2-1(3)4/h2-6,8-11,19,23-24H,1,7,12-14H2,(H,22,25);(H2,2,3,4)
InChIKeyLUQCFZUJBPAUOS-UHFFFAOYSA-N
XLogP2.71
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
prop-2-enyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10496804
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate
CID 67861477
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
CID 174964607
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
CID 10755288
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 138991803
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358

Frequently Asked Questions

What is the IUPAC name of carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate?
The IUPAC name of carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate (CID 137423914) is carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate.
What is the SMILES notation for carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate?
The canonical SMILES for carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate is C=CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1.O=C(O)O.
What is the InChIKey of carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate?
The InChIKey is LUQCFZUJBPAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5.CH2O3/c1-2-13-27-21(26)19(14-16-5-10-18(24)11-6-16)22-20(25)12-7-15-3-8-17(23)9-4-15;2-1(3)4/h2-6,8-11,19,23-24H,1,7,12-14H2,(H,22,25);(H2,2,3,4).
What are the key properties of carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate?
carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate has a molecular weight of 431.44 g/mol, XLogP of 2.71, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate is sourced from PubChem (CID 137423914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).