acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

C13H21NO10 — CID 139533948

IUPACacetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)OC(C)=O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(21)23-6(2)17)24-11(9)10(20)8(19)4-15/h7-11,15,18-20,22H,3-4H2,1-2H3,(H,14,16)/t7-,8?,9+,10?,11+,13?/m0/s1
InChIKeyUSOYZVSKIQZLGN-BGUFGTBISA-N
MW351.31 g/mol
LogP-3.87
Rot. Bonds5

About acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 139533948) has the molecular formula C13H21NO10 and a molecular weight of 351.31 g/mol. Its IUPAC name is acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Nameacetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
PubChem CID139533948
Molecular FormulaC13H21NO10
Molecular Weight351.31 g/mol
Exact Mass351.12
IUPAC Nameacetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)OC(C)=O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(21)23-6(2)17)24-11(9)10(20)8(19)4-15/h7-11,15,18-20,22H,3-4H2,1-2H3,(H,14,16)/t7-,8?,9+,10?,11+,13?/m0/s1
InChIKeyUSOYZVSKIQZLGN-BGUFGTBISA-N
XLogP-3.87
TPSA182.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 5-3.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567331
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560

Frequently Asked Questions

What is the IUPAC name of acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The IUPAC name of acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 139533948) is acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.
What is the SMILES notation for acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The canonical SMILES for acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is CC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)OC(C)=O)O[C@H]1C(O)C(O)CO.
What is the InChIKey of acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The InChIKey is USOYZVSKIQZLGN-BGUFGTBISA-N. The full InChI is InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(21)23-6(2)17)24-11(9)10(20)8(19)4-15/h7-11,15,18-20,22H,3-4H2,1-2H3,(H,14,16)/t7-,8?,9+,10?,11+,13?/m0/s1.
What are the key properties of acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate has a molecular weight of 351.31 g/mol, XLogP of -3.87, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 139533948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).