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

C8H12NO7- — CID 154586187

IUPAC(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate
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)/p-1/t3-,4+,5-,6-,8+/m0/s1
InChIKeyKSOXQRPSZKLEOR-YMPULBMMSA-M
MW234.18 g/mol
LogP-4.32
Rot. Bonds2

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

(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate (PubChem CID 154586187) has the molecular formula C8H12NO7- and a molecular weight of 234.18 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate
PubChem CID154586187
Molecular FormulaC8H12NO7-
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate
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)/p-1/t3-,4+,5-,6-,8+/m0/s1
InChIKeyKSOXQRPSZKLEOR-YMPULBMMSA-M
XLogP-4.32
TPSA139.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 5-4.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3S,4R,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]acetamide
CID 156616201
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
N-[(2S,3R,4S,5R,6S)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]acetamide
CID 56927717
3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 142592620
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 23664051
N-[(2R,3S,4R,5S,6S)-5-amino-2,4-dihydroxy-6-methyloxan-3-yl]acetamide
CID 91851645
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate (CID 154586187) is (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate 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,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate?
The InChIKey is KSOXQRPSZKLEOR-YMPULBMMSA-M. 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)/p-1/t3-,4+,5-,6-,8+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate?
(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate has a molecular weight of 234.18 g/mol, XLogP of -4.32, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 154586187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).