ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate

C14H26N2O4 — CID 11414953

IUPACethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(CNC(=O)C(N)CO)CCCCC1
InChIInChI=1S/C14H26N2O4/c1-2-20-12(18)8-14(6-4-3-5-7-14)10-16-13(19)11(15)9-17/h11,17H,2-10,15H2,1H3,(H,16,19)
InChIKeySHDGYLFYUVUNKU-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.33
Rot. Bonds7

About ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate

ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate (PubChem CID 11414953) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate
PubChem CID11414953
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Nameethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(CNC(=O)C(N)CO)CCCCC1
InChIInChI=1S/C14H26N2O4/c1-2-20-12(18)8-14(6-4-3-5-7-14)10-16-13(19)11(15)9-17/h11,17H,2-10,15H2,1H3,(H,16,19)
InChIKeySHDGYLFYUVUNKU-UHFFFAOYSA-N
XLogP0.33
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
CID 157303755
ethyl 2-[1-[(piperidine-4-carbonylamino)methyl]cyclohexyl]acetate
CID 11220628
(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 90738461
2-amino-N-[(1-ethylcyclopentyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120992658
methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
CID 89420121
ethyl 2-[1-(3-oxobutyl)cyclohexyl]acetate
CID 174738160
3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 103966705
2-[1-[[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292134
2-amino-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-methoxypentanamide
CID 103966706
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylpentanamide
CID 113293910
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 115360089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate (CID 11414953) is ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate is CCOC(=O)CC1(CNC(=O)C(N)CO)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate?
The InChIKey is SHDGYLFYUVUNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-2-20-12(18)8-14(6-4-3-5-7-14)10-16-13(19)11(15)9-17/h11,17H,2-10,15H2,1H3,(H,16,19).
What are the key properties of ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate?
ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate has a molecular weight of 286.37 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[(2-amino-3-hydroxypropanoyl)amino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 11414953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).