ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate

C13H24N2O4 — CID 59949783

IUPACethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)C1OC(CN)[C@@H](C)[C@H](C)C1NC(C)=O
InChIInChI=1S/C13H24N2O4/c1-5-18-13(17)12-11(15-9(4)16)8(3)7(2)10(6-14)19-12/h7-8,10-12H,5-6,14H2,1-4H3,(H,15,16)/t7-,8-,10?,11?,12?/m0/s1
InChIKeyPWRTWATYORNREO-TZKBOIAYSA-N
MW272.35 g/mol
LogP0.05
Rot. Bonds4

About ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate

ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate (PubChem CID 59949783) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate
PubChem CID59949783
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Nameethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)C1OC(CN)[C@@H](C)[C@H](C)C1NC(C)=O
InChIInChI=1S/C13H24N2O4/c1-5-18-13(17)12-11(15-9(4)16)8(3)7(2)10(6-14)19-12/h7-8,10-12H,5-6,14H2,1-4H3,(H,15,16)/t7-,8-,10?,11?,12?/m0/s1
InChIKeyPWRTWATYORNREO-TZKBOIAYSA-N
XLogP0.05
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036339
(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036389
(2R,3S,4R,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036399
(2R,3R,4R,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036402
(2R,4R,5R,6S)-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036410
(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
CID 59036431
(2R,3R,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036442
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
CID 59036448
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
CID 59036455
(2R,3R,4S,5S,6S)-3-acetamido-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036460
(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
CID 59036463
(2R,3R,4S,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036488

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate (CID 59949783) is ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate is CCOC(=O)C1OC(CN)[C@@H](C)[C@H](C)C1NC(C)=O.
What is the InChIKey of ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate?
The InChIKey is PWRTWATYORNREO-TZKBOIAYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-18-13(17)12-11(15-9(4)16)8(3)7(2)10(6-14)19-12/h7-8,10-12H,5-6,14H2,1-4H3,(H,15,16)/t7-,8-,10?,11?,12?/m0/s1.
What are the key properties of ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate?
ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 59949783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).