(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid

C6H11NO5 — CID 129100417

IUPAC(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid
SMILESNCC1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H11NO5/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-5,8-9H,1,7H2,(H,10,11)/t2?,3-,4+,5-/m1/s1
InChIKeyVAALXAOXRXZYOJ-YPNFMUOWSA-N
MW177.16 g/mol
LogP-2.48
Rot. Bonds2

About (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid

(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid (PubChem CID 129100417) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid
PubChem CID129100417
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid
SMILESNCC1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H11NO5/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-5,8-9H,1,7H2,(H,10,11)/t2?,3-,4+,5-/m1/s1
InChIKeyVAALXAOXRXZYOJ-YPNFMUOWSA-N
XLogP-2.48
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-2.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
(3R,4S,5S)-5-(aminomethyl)-3,4-dimethyloxolane-2-carboxylic acid
CID 59036333
(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide
CID 71120958
(2R,5R)-5-(aminomethyl)oxolane-2,3,4-triol
CID 89194762
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(3R,4R,5R,6S)-6-(aminomethyl)oxane-2,3,4,5-tetrol
CID 71299265
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
methyl (2S,3S,4S,5R)-5-[[[(2S,3S,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carbonyl]amino]methyl]-3,4-dihydroxyoxolane-2-carboxylate
CID 101078639
6-[(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170455349
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid (CID 129100417) is (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid is NCC1O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid?
The InChIKey is VAALXAOXRXZYOJ-YPNFMUOWSA-N. The full InChI is InChI=1S/C6H11NO5/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-5,8-9H,1,7H2,(H,10,11)/t2?,3-,4+,5-/m1/s1.
What are the key properties of (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid?
(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid has a molecular weight of 177.16 g/mol, XLogP of -2.48, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 129100417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).