(4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid

C11H19NO9 — CID 506138

IUPAC(4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid
SMILESCC(=O)N[C@@H](C(O)C(O)CO)[C@H]1OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C11H19NO9/c1-4(14)12-7(8(17)6(16)3-13)9-5(15)2-11(20,21-9)10(18)19/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6?,7-,8?,9-,11?/m0/s1
InChIKeyZKDMLSDSJQJFAB-JEZNJYRKSA-N
MW309.27 g/mol
LogP-3.87
Rot. Bonds6

About (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid

(4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid (PubChem CID 506138) has the molecular formula C11H19NO9 and a molecular weight of 309.27 g/mol. Its IUPAC name is (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid
PubChem CID506138
Molecular FormulaC11H19NO9
Molecular Weight309.27 g/mol
Exact Mass309.11
IUPAC Name(4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid
SMILESCC(=O)N[C@@H](C(O)C(O)CO)[C@H]1OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C11H19NO9/c1-4(14)12-7(8(17)6(16)3-13)9-5(15)2-11(20,21-9)10(18)19/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6?,7-,8?,9-,11?/m0/s1
InChIKeyZKDMLSDSJQJFAB-JEZNJYRKSA-N
XLogP-3.87
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 5-3.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid?
The IUPAC name of (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid (CID 506138) is (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid is CC(=O)N[C@@H](C(O)C(O)CO)[C@H]1OC(O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid?
The InChIKey is ZKDMLSDSJQJFAB-JEZNJYRKSA-N. The full InChI is InChI=1S/C11H19NO9/c1-4(14)12-7(8(17)6(16)3-13)9-5(15)2-11(20,21-9)10(18)19/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6?,7-,8?,9-,11?/m0/s1.
What are the key properties of (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid?
(4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of -3.87, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1S)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 506138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).