(2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid

C11H20N2O7 — CID 91862440

IUPAC(2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]([C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N)[C@@H](C)O
InChIInChI=1S/C11H20N2O7/c1-4(14)8(13-5(2)15)9-7(12)6(16)3-11(19,20-9)10(17)18/h4,6-9,14,16,19H,3,12H2,1-2H3,(H,13,15)(H,17,18)/t4-,6+,7-,8-,9-,11+/m1/s1
InChIKeyCSTRZJNMGFSDSG-RXPPVQSPSA-N
MW292.29 g/mol
LogP-2.88
Rot. Bonds4

About (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 91862440) has the molecular formula C11H20N2O7 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID91862440
Molecular FormulaC11H20N2O7
Molecular Weight292.29 g/mol
Exact Mass292.13
IUPAC Name(2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]([C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N)[C@@H](C)O
InChIInChI=1S/C11H20N2O7/c1-4(14)8(13-5(2)15)9-7(12)6(16)3-11(19,20-9)10(17)18/h4,6-9,14,16,19H,3,12H2,1-2H3,(H,13,15)(H,17,18)/t4-,6+,7-,8-,9-,11+/m1/s1
InChIKeyCSTRZJNMGFSDSG-RXPPVQSPSA-N
XLogP-2.88
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.29
LogP ≤ 5-2.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid (CID 91862440) is (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]([C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N)[C@@H](C)O.
What is the InChIKey of (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is CSTRZJNMGFSDSG-RXPPVQSPSA-N. The full InChI is InChI=1S/C11H20N2O7/c1-4(14)8(13-5(2)15)9-7(12)6(16)3-11(19,20-9)10(17)18/h4,6-9,14,16,19H,3,12H2,1-2H3,(H,13,15)(H,17,18)/t4-,6+,7-,8-,9-,11+/m1/s1.
What are the key properties of (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid?
(2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of -2.88, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91862440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).