(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid

C11H19NO9 — CID 153301820

IUPAC(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)[C@@H](OC)[C@H](O)[C@H]1OCC(N)C(=O)O
InChIInChI=1S/C11H19NO9/c1-18-6-5(13)7(20-3-4(12)9(14)15)11(19-2)21-8(6)10(16)17/h4-8,11,13H,3,12H2,1-2H3,(H,14,15)(H,16,17)/t4?,5-,6-,7+,8?,11?/m0/s1
InChIKeyJWRJVNMGKVNMBJ-WDOXQMNKSA-N
MW309.27 g/mol
LogP-2.38
Rot. Bonds7

About (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid

(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid (PubChem CID 153301820) has the molecular formula C11H19NO9 and a molecular weight of 309.27 g/mol. Its IUPAC name is (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
PubChem CID153301820
Molecular FormulaC11H19NO9
Molecular Weight309.27 g/mol
Exact Mass309.11
IUPAC Name(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
SMILESCOC1OC(C(=O)O)[C@@H](OC)[C@H](O)[C@H]1OCC(N)C(=O)O
InChIInChI=1S/C11H19NO9/c1-18-6-5(13)7(20-3-4(12)9(14)15)11(19-2)21-8(6)10(16)17/h4-8,11,13H,3,12H2,1-2H3,(H,14,15)(H,16,17)/t4?,5-,6-,7+,8?,11?/m0/s1
InChIKeyJWRJVNMGKVNMBJ-WDOXQMNKSA-N
XLogP-2.38
TPSA157.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
CID 153301806
2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
CID 157175711
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
(2S,3S,4S,5R,6S)-4-hydroxy-3,5,6-trimethoxyoxane-2-carboxamide
CID 22215484
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
4-aminooxy-3,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 145317527
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
(3S,4R,6R)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid (CID 153301820) is (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid is COC1OC(C(=O)O)[C@@H](OC)[C@H](O)[C@H]1OCC(N)C(=O)O.
What is the InChIKey of (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid?
The InChIKey is JWRJVNMGKVNMBJ-WDOXQMNKSA-N. The full InChI is InChI=1S/C11H19NO9/c1-18-6-5(13)7(20-3-4(12)9(14)15)11(19-2)21-8(6)10(16)17/h4-8,11,13H,3,12H2,1-2H3,(H,14,15)(H,16,17)/t4?,5-,6-,7+,8?,11?/m0/s1.
What are the key properties of (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid?
(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of -2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 153301820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).