(2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C12H21NO9 — CID 134973406

IUPAC(2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)NC[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C12H21NO9/c1-5(15)13-3-6-7(16)2-12(21,11(19)20)22-10(6)9(18)8(17)4-14/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8-,9-,10?,12+/m1/s1
InChIKeyVSJLALJLPXWAAX-QRABGUOBSA-N
MW323.30 g/mol
LogP-3.62
Rot. Bonds6

About (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 134973406) has the molecular formula C12H21NO9 and a molecular weight of 323.30 g/mol. Its IUPAC name is (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID134973406
Molecular FormulaC12H21NO9
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name(2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)NC[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C12H21NO9/c1-5(15)13-3-6-7(16)2-12(21,11(19)20)22-10(6)9(18)8(17)4-14/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8-,9-,10?,12+/m1/s1
InChIKeyVSJLALJLPXWAAX-QRABGUOBSA-N
XLogP-3.62
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
LogP ≤ 5-3.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

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UX-001
CID 656387
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GlyTouCan:G98911ON
CID 163606
GlyTouCan:G88594RC
CID 68260278
GlyTouCan:G38234KO
CID 102004932

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 134973406) is (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC[C@H]1C([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O.
What is the InChIKey of (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is VSJLALJLPXWAAX-QRABGUOBSA-N. The full InChI is InChI=1S/C12H21NO9/c1-5(15)13-3-6-7(16)2-12(21,11(19)20)22-10(6)9(18)8(17)4-14/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8-,9-,10?,12+/m1/s1.
What are the key properties of (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of -3.62, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-(acetamidomethyl)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 134973406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).