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

C16H27N3O6 — CID 70199483

IUPAC[(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCCN(CCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C16H27N3O6/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)25-16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,13+,14+/m0/s1
InChIKeyOBOQGYBKYOHTKX-IACUBPJLSA-N
MW357.41 g/mol
LogP0.79
Rot. Bonds8

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

[(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (PubChem CID 70199483) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
PubChem CID70199483
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name[(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate
SMILESCCCCN(CCC)C(=O)[C@@H]1OC(OC(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C16H27N3O6/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)25-16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,13+,14+/m0/s1
InChIKeyOBOQGYBKYOHTKX-IACUBPJLSA-N
XLogP0.79
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.79
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-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate (CID 70199483) is [(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is CCCCN(CCC)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-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
The InChIKey is OBOQGYBKYOHTKX-IACUBPJLSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)25-16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,13+,14+/m0/s1.
What are the key properties of [(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate?
[(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate has a molecular weight of 357.41 g/mol, XLogP of 0.79, 8 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-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-yl] hydrogen carbonate is sourced from PubChem (CID 70199483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).