ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate

C16H23NO5 — CID 137352793

IUPACethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)CCC(C)c1ccc(O)cc1O
InChIInChI=1S/C16H23NO5/c1-4-22-16(21)11(3)17-15(20)8-5-10(2)13-7-6-12(18)9-14(13)19/h6-7,9-11,18-19H,4-5,8H2,1-3H3,(H,17,20)/t10?,11-/m1/s1
InChIKeyIRGQFUAGNUBHET-RRKGBCIJSA-N
MW309.36 g/mol
LogP2.05
Rot. Bonds7

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

ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate (PubChem CID 137352793) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate
PubChem CID137352793
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)CCC(C)c1ccc(O)cc1O
InChIInChI=1S/C16H23NO5/c1-4-22-16(21)11(3)17-15(20)8-5-10(2)13-7-6-12(18)9-14(13)19/h6-7,9-11,18-19H,4-5,8H2,1-3H3,(H,17,20)/t10?,11-/m1/s1
InChIKeyIRGQFUAGNUBHET-RRKGBCIJSA-N
XLogP2.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate
CID 137352856
2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetic acid
CID 137352305
(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid
CID 129246168
4-hexan-2-ylbenzene-1,3-diol
CID 66695243
1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol
CID 143777978
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
ethyl 2-(5-aminohexanoylamino)propanoate
CID 82851561
benzene-1,2,4-triol;diethyl 2-methylpropanedioate
CID 174557220
2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate
CID 146523999
ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate
CID 142486312
ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 61344778
2-[1-(2,4-dihydroxyphenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567781

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate?
The IUPAC name of ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate (CID 137352793) is ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate is CCOC(=O)[C@@H](C)NC(=O)CCC(C)c1ccc(O)cc1O.
What is the InChIKey of ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate?
The InChIKey is IRGQFUAGNUBHET-RRKGBCIJSA-N. The full InChI is InChI=1S/C16H23NO5/c1-4-22-16(21)11(3)17-15(20)8-5-10(2)13-7-6-12(18)9-14(13)19/h6-7,9-11,18-19H,4-5,8H2,1-3H3,(H,17,20)/t10?,11-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate?
ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate has a molecular weight of 309.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate is sourced from PubChem (CID 137352793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).