ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate

C27H37NO8 — CID 123575063

IUPACethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate
SMILESCCOC(=O)C(NC(CCc1ccc(OC)c(OC)c1)CC1OCC(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C27H37NO8/c1-4-35-27(32)24(18-8-6-5-7-9-18)28-19(15-23-26(31)25(30)20(29)16-36-23)12-10-17-11-13-21(33-2)22(14-17)34-3/h5-9,11,13-14,19-20,23-26,28-31H,4,10,12,15-16H2,1-3H3
InChIKeyCATBZSUNCTYYIF-UHFFFAOYSA-N
MW503.59 g/mol
LogP1.77
Rot. Bonds12

About ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate

ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate (PubChem CID 123575063) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate
PubChem CID123575063
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Nameethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate
SMILESCCOC(=O)C(NC(CCc1ccc(OC)c(OC)c1)CC1OCC(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C27H37NO8/c1-4-35-27(32)24(18-8-6-5-7-9-18)28-19(15-23-26(31)25(30)20(29)16-36-23)12-10-17-11-13-21(33-2)22(14-17)34-3/h5-9,11,13-14,19-20,23-26,28-31H,4,10,12,15-16H2,1-3H3
InChIKeyCATBZSUNCTYYIF-UHFFFAOYSA-N
XLogP1.77
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate with MolForge

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Related Compounds

(3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol
CID 90240721
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
CID 57178217
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 51492377
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367699
bis[[3-(3,4-dimethoxyphenyl)-1-phenylpropyl]amino] 2,3-dihydroxybutanedioate
CID 174502018
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 10345147
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716
ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate
CID 46213023
2-(3,4-dimethoxyphenyl)ethyl N-(2,2-diphenylacetyl)carbamate
CID 54573334
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxybutanamide
CID 2862617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate (CID 123575063) is ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate is CCOC(=O)C(NC(CCc1ccc(OC)c(OC)c1)CC1OCC(O)C(O)C1O)c1ccccc1.
What is the InChIKey of ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate?
The InChIKey is CATBZSUNCTYYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO8/c1-4-35-27(32)24(18-8-6-5-7-9-18)28-19(15-23-26(31)25(30)20(29)16-36-23)12-10-17-11-13-21(33-2)22(14-17)34-3/h5-9,11,13-14,19-20,23-26,28-31H,4,10,12,15-16H2,1-3H3.
What are the key properties of ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate?
ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate has a molecular weight of 503.59 g/mol, XLogP of 1.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate is sourced from PubChem (CID 123575063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).