ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate

C15H21NO5 — CID 137352856

IUPACethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCC(C)c1ccc(O)cc1O
InChIInChI=1S/C15H21NO5/c1-3-21-15(20)9-16-14(19)7-4-10(2)12-6-5-11(17)8-13(12)18/h5-6,8,10,17-18H,3-4,7,9H2,1-2H3,(H,16,19)
InChIKeyBNNZSIWOXQHXKY-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.66
Rot. Bonds7

About ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate

ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate (PubChem CID 137352856) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate
PubChem CID137352856
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCC(C)c1ccc(O)cc1O
InChIInChI=1S/C15H21NO5/c1-3-21-15(20)9-16-14(19)7-4-10(2)12-6-5-11(17)8-13(12)18/h5-6,8,10,17-18H,3-4,7,9H2,1-2H3,(H,16,19)
InChIKeyBNNZSIWOXQHXKY-UHFFFAOYSA-N
XLogP1.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetic acid
CID 137352305
ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate
CID 137352793
ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate
CID 142486312
2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate
CID 146523999
ethyl 2-(5-aminohexanoylamino)acetate
CID 82852077
4-hexan-2-ylbenzene-1,3-diol
CID 66695243
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol
CID 143777978
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
ethyl 2-(pentanoylamino)acetate
CID 4279931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate?
The IUPAC name of ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate (CID 137352856) is ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate.
What is the SMILES notation for ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate?
The canonical SMILES for ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate is CCOC(=O)CNC(=O)CCC(C)c1ccc(O)cc1O.
What is the InChIKey of ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate?
The InChIKey is BNNZSIWOXQHXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-21-15(20)9-16-14(19)7-4-10(2)12-6-5-11(17)8-13(12)18/h5-6,8,10,17-18H,3-4,7,9H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate?
ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate has a molecular weight of 295.34 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate is sourced from PubChem (CID 137352856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).