(2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid

C8H13NO7 — CID 54011344

IUPAC(2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O[C@@H]1O
InChIInChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4-,5-,6+,8+/m1/s1
InChIKeyKSOXQRPSZKLEOR-BFHATVPZSA-N
MW235.19 g/mol
LogP-2.99
Rot. Bonds2

About (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 54011344) has the molecular formula C8H13NO7 and a molecular weight of 235.19 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid
PubChem CID54011344
Molecular FormulaC8H13NO7
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name(2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O[C@@H]1O
InChIInChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4-,5-,6+,8+/m1/s1
InChIKeyKSOXQRPSZKLEOR-BFHATVPZSA-N
XLogP-2.99
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 445063
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3,5-Dideoxy-5-((1-hydroxyethylidene)amino)non-2-ulopyranosonic acid
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N-Acetyl-Muramic Acid
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N-acetyl-beta-neuraminate
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GlyTouCan:G68436TJ
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UX-001
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GlyTouCan:G14776AB
CID 5702294
alpha-Muramic acid, N-acetyl-
CID 6323218
N-acetyl-alpha-neuraminate
CID 11876106

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid (CID 54011344) is (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid?
The InChIKey is KSOXQRPSZKLEOR-BFHATVPZSA-N. The full InChI is InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4-,5-,6+,8+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of -2.99, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 54011344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).