(2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

C10H17NO9 — CID 57339274

IUPAC(2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESN[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/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/t3-,4+,6+,7+,8+,10-/m0/s1
InChIKeyDFSUVSNIIHLGAX-NKQVSKEESA-N
MW295.24 g/mol
LogP-3.30
Rot. Bonds6

About (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

(2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (PubChem CID 57339274) has the molecular formula C10H17NO9 and a molecular weight of 295.24 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
PubChem CID57339274
Molecular FormulaC10H17NO9
Molecular Weight295.24 g/mol
Exact Mass295.09
IUPAC Name(2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESN[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/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/t3-,4+,6+,7+,8+,10-/m0/s1
InChIKeyDFSUVSNIIHLGAX-NKQVSKEESA-N
XLogP-3.30
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.24
LogP ≤ 5-3.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid with MolForge

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Related Compounds

Muramic acid
CID 441038
Lmw heparin
CID 25244225
(S)-malyl N-acetyl-alpha-D-glucosaminide
CID 57339291
Chondrosine
CID 71586761
GlyTouCan:G80488QF
CID 22833605
beta-Muramic acid
CID 446972
2-(3-Amino-2,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-4-yloxy)-propionic acid
CID 433580
(S)-malyl N-acetyl-alpha-D-glucosaminide(2-)
CID 57339290
(S)-malyl alpha-D-glucosaminide(1-)
CID 57339292
GlyTouCan:G60704RY
CID 45100487
GlyTouCan:G97423JA
CID 70678533
GlyTouCan:G75892BS
CID 124915300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The IUPAC name of (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (CID 57339274) is (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The canonical SMILES for (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is 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-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The InChIKey is DFSUVSNIIHLGAX-NKQVSKEESA-N. The full InChI is InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/t3-,4+,6+,7+,8+,10-/m0/s1.
What are the key properties of (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
(2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid has a molecular weight of 295.24 g/mol, XLogP of -3.30, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is sourced from PubChem (CID 57339274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).