(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide

C8H14N2O5 — CID 42627375

IUPAC(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide
SMILESCC(=O)N[C@H]1CO[C@H](C(N)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14N2O5/c1-3(11)10-4-2-15-7(8(9)14)6(13)5(4)12/h4-7,12-13H,2H2,1H3,(H2,9,14)(H,10,11)/t4-,5+,6-,7-/m0/s1
InChIKeyYEOFTFPZALLVIF-VZFHVOOUSA-N
MW218.21 g/mol
LogP-2.90
Rot. Bonds2

About (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide

(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide (PubChem CID 42627375) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide
PubChem CID42627375
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide
SMILESCC(=O)N[C@H]1CO[C@H](C(N)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14N2O5/c1-3(11)10-4-2-15-7(8(9)14)6(13)5(4)12/h4-7,12-13H,2H2,1H3,(H2,9,14)(H,10,11)/t4-,5+,6-,7-/m0/s1
InChIKeyYEOFTFPZALLVIF-VZFHVOOUSA-N
XLogP-2.90
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-2.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide (CID 42627375) is (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide is CC(=O)N[C@H]1CO[C@H](C(N)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide?
The InChIKey is YEOFTFPZALLVIF-VZFHVOOUSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-3(11)10-4-2-15-7(8(9)14)6(13)5(4)12/h4-7,12-13H,2H2,1H3,(H2,9,14)(H,10,11)/t4-,5+,6-,7-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide?
(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide has a molecular weight of 218.21 g/mol, XLogP of -2.90, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide is sourced from PubChem (CID 42627375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).