(2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C12H21NO8 — CID 134973055

IUPAC(2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1C
InChIInChI=1S/C12H21NO8/c1-5-3-12(20,11(18)19)21-10(8(5)13-6(2)15)9(17)7(16)4-14/h5,7-10,14,16-17,20H,3-4H2,1-2H3,(H,13,15)(H,18,19)/t5-,7-,8-,9-,10?,12+/m1/s1
InChIKeyNMMRNRVLNUMDKU-FINYUOOXSA-N
MW307.30 g/mol
LogP-2.60
Rot. Bonds5

About (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 134973055) has the molecular formula C12H21NO8 and a molecular weight of 307.30 g/mol. Its IUPAC name is (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID134973055
Molecular FormulaC12H21NO8
Molecular Weight307.30 g/mol
Exact Mass307.13
IUPAC Name(2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1C
InChIInChI=1S/C12H21NO8/c1-5-3-12(20,11(18)19)21-10(8(5)13-6(2)15)9(17)7(16)4-14/h5,7-10,14,16-17,20H,3-4H2,1-2H3,(H,13,15)(H,18,19)/t5-,7-,8-,9-,10?,12+/m1/s1
InChIKeyNMMRNRVLNUMDKU-FINYUOOXSA-N
XLogP-2.60
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.30
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 134973055) is (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1C.
What is the InChIKey of (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is NMMRNRVLNUMDKU-FINYUOOXSA-N. The full InChI is InChI=1S/C12H21NO8/c1-5-3-12(20,11(18)19)21-10(8(5)13-6(2)15)9(17)7(16)4-14/h5,7-10,14,16-17,20H,3-4H2,1-2H3,(H,13,15)(H,18,19)/t5-,7-,8-,9-,10?,12+/m1/s1.
What are the key properties of (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of -2.60, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-acetamido-2-hydroxy-4-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 134973055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).