ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate

C14H26N2O4 — CID 59036388

IUPACethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](CN)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C14H26N2O4/c1-5-19-13(18)6-11-14(16-10(4)17)9(3)8(2)12(7-15)20-11/h8-9,11-12,14H,5-7,15H2,1-4H3,(H,16,17)/t8-,9-,11-,12+,14+/m0/s1
InChIKeyUMMGAUYREODYCN-GMEDAVPMSA-N
MW286.37 g/mol
LogP0.44
Rot. Bonds5

About ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate

ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate (PubChem CID 59036388) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate
PubChem CID59036388
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Nameethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](CN)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C14H26N2O4/c1-5-19-13(18)6-11-14(16-10(4)17)9(3)8(2)12(7-15)20-11/h8-9,11-12,14H,5-7,15H2,1-4H3,(H,16,17)/t8-,9-,11-,12+,14+/m0/s1
InChIKeyUMMGAUYREODYCN-GMEDAVPMSA-N
XLogP0.44
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate
CID 11370088
methyl (3S,4R,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748076
methyl (3R,4R,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748077
methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748080
methyl (3R,4S,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748082
methyl (3S,4S,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748083
[(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate
CID 57305404
ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dimethyl-6-(tritiooxymethoxymethyl)oxan-2-yl]acetate
CID 59036375
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate
CID 59036498
methyl (2R,3R,5S)-2-[(1S)-1-acetamido-3-methylbutyl]-5-methyloxolane-3-carboxylate
CID 59039392
ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate
CID 59949783
ethyl 2-[(2S,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate
CID 59949887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate (CID 59036388) is ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate is CCOC(=O)C[C@@H]1O[C@H](CN)[C@@H](C)[C@H](C)[C@H]1NC(C)=O.
What is the InChIKey of ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate?
The InChIKey is UMMGAUYREODYCN-GMEDAVPMSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-5-19-13(18)6-11-14(16-10(4)17)9(3)8(2)12(7-15)20-11/h8-9,11-12,14H,5-7,15H2,1-4H3,(H,16,17)/t8-,9-,11-,12+,14+/m0/s1.
What are the key properties of ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate?
ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate has a molecular weight of 286.37 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 59036388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).