ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate

C11H21NO5 — CID 104630271

IUPACethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(CC)(CO)CO
InChIInChI=1S/C11H21NO5/c1-3-11(7-13,8-14)12-9(15)5-6-10(16)17-4-2/h13-14H,3-8H2,1-2H3,(H,12,15)
InChIKeyFFYOIKPUCQNDAX-UHFFFAOYSA-N
MW247.29 g/mol
LogP-0.42
Rot. Bonds8

About ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate

ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate (PubChem CID 104630271) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate
PubChem CID104630271
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nameethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(CC)(CO)CO
InChIInChI=1S/C11H21NO5/c1-3-11(7-13,8-14)12-9(15)5-6-10(16)17-4-2/h13-14H,3-8H2,1-2H3,(H,12,15)
InChIKeyFFYOIKPUCQNDAX-UHFFFAOYSA-N
XLogP-0.42
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid
CID 79806465
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
CID 104630014
6-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethylhexanamide
CID 107865762
[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
CID 54273301
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104630084
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 18320032
4-O-ethyl 1-O-methyl butanedioate
CID 522068
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
CID 62523466
ethyl 4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoate
CID 79030775
ethyl 3-hydroxypropanoate
CID 160663371
2-cyano-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 19350083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate (CID 104630271) is ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(CC)(CO)CO.
What is the InChIKey of ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate?
The InChIKey is FFYOIKPUCQNDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-3-11(7-13,8-14)12-9(15)5-6-10(16)17-4-2/h13-14H,3-8H2,1-2H3,(H,12,15).
What are the key properties of ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate?
ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate has a molecular weight of 247.29 g/mol, XLogP of -0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 104630271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).