[(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

C13H21N3O6 — CID 70200267

IUPAC[(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCN(CC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H21N3O6/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)22-13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1
InChIKeyXAOWKGIOXOGWHA-JMJZKYOTSA-N
MW315.33 g/mol
LogP-0.38
Rot. Bonds5

About [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate

[(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70200267) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70200267
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name[(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCN(CC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H21N3O6/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)22-13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1
InChIKeyXAOWKGIOXOGWHA-JMJZKYOTSA-N
XLogP-0.38
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70200267) is [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CCN(CC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The InChIKey is XAOWKGIOXOGWHA-JMJZKYOTSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)22-13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1.
What are the key properties of [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 315.33 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-acetamido-4-amino-2-(diethylcarbamoyl)-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is sourced from PubChem (CID 70200267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).