(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

C12H17NO10-2 — CID 57339290

IUPAC(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/p-2/t5-,6+,8+,9+,10+,12-/m0/s1
InChIKeyCOBMRTSHZAUOCY-BVKYVCSXSA-L
MW335.27 g/mol
LogP-5.79
Rot. Bonds7

About (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate (PubChem CID 57339290) has the molecular formula C12H17NO10-2 and a molecular weight of 335.27 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
PubChem CID57339290
Molecular FormulaC12H17NO10-2
Molecular Weight335.27 g/mol
Exact Mass335.09
IUPAC Name(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/p-2/t5-,6+,8+,9+,10+,12-/m0/s1
InChIKeyCOBMRTSHZAUOCY-BVKYVCSXSA-L
XLogP-5.79
TPSA188.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 5-5.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 656944
alpha-Muramic acid, N-acetyl-
CID 6323218
beta-D-Galp-(1->3)-beta-D-GlcpNAc
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alpha-L-IdopA-(1->3)-beta-D-GalpNAc4S
CID 3032806
alpha-Neup5Ac-(2->6)-beta-D-Galp
CID 5289369
N-acetyl-beta-muramic acid
CID 12917651
GlyTouCan:G96658FX
CID 453618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate?
The IUPAC name of (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate (CID 57339290) is (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate.
What is the SMILES notation for (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate?
The canonical SMILES for (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate is CC(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate?
The InChIKey is COBMRTSHZAUOCY-BVKYVCSXSA-L. The full InChI is InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/p-2/t5-,6+,8+,9+,10+,12-/m0/s1.
What are the key properties of (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate?
(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate has a molecular weight of 335.27 g/mol, XLogP of -5.79, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate is sourced from PubChem (CID 57339290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).