ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate

C19H29NO7 — CID 46213023

IUPACethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(C)CC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H29NO7/c1-3-26-19(25)14(9-12-4-6-13(21)7-5-12)20-11(2)8-16-18(24)17(23)15(22)10-27-16/h4-7,11,14-18,20-24H,3,8-10H2,1-2H3/t11?,14?,15-,16?,17+,18+/m1/s1
InChIKeyQHJOSJSXFVPESC-FVZXPAEESA-N
MW383.44 g/mol
LogP-0.28
Rot. Bonds8

About ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate

ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate (PubChem CID 46213023) has the molecular formula C19H29NO7 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate
PubChem CID46213023
Molecular FormulaC19H29NO7
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC Nameethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(C)CC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H29NO7/c1-3-26-19(25)14(9-12-4-6-13(21)7-5-12)20-11(2)8-16-18(24)17(23)15(22)10-27-16/h4-7,11,14-18,20-24H,3,8-10H2,1-2H3/t11?,14?,15-,16?,17+,18+/m1/s1
InChIKeyQHJOSJSXFVPESC-FVZXPAEESA-N
XLogP-0.28
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate
CID 46212962
ethyl 3-(4-hydroxyphenyl)-2-(1-phenylethylamino)propanoate
CID 18692564
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate
CID 58633646
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7073375
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate?
The IUPAC name of ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate (CID 46213023) is ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate is CCOC(=O)C(Cc1ccc(O)cc1)NC(C)CC1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate?
The InChIKey is QHJOSJSXFVPESC-FVZXPAEESA-N. The full InChI is InChI=1S/C19H29NO7/c1-3-26-19(25)14(9-12-4-6-13(21)7-5-12)20-11(2)8-16-18(24)17(23)15(22)10-27-16/h4-7,11,14-18,20-24H,3,8-10H2,1-2H3/t11?,14?,15-,16?,17+,18+/m1/s1.
What are the key properties of ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate?
ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate has a molecular weight of 383.44 g/mol, XLogP of -0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate is sourced from PubChem (CID 46213023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).