(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C11H22N2O8 — CID 174500993

IUPAC(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESNCCN[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C11H22N2O8/c12-1-2-13-7-5(15)3-11(20,10(18)19)21-9(7)8(17)6(16)4-14/h5-9,13-17,20H,1-4,12H2,(H,18,19)/t5-,6?,7+,8?,9+,11?/m0/s1
InChIKeyWSGHEZJKRLARJV-QCYZDSGZSA-N
MW310.30 g/mol
LogP-4.46
Rot. Bonds7

About (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 174500993) has the molecular formula C11H22N2O8 and a molecular weight of 310.30 g/mol. Its IUPAC name is (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID174500993
Molecular FormulaC11H22N2O8
Molecular Weight310.30 g/mol
Exact Mass310.14
IUPAC Name(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESNCCN[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C11H22N2O8/c12-1-2-13-7-5(15)3-11(20,10(18)19)21-9(7)8(17)6(16)4-14/h5-9,13-17,20H,1-4,12H2,(H,18,19)/t5-,6?,7+,8?,9+,11?/m0/s1
InChIKeyWSGHEZJKRLARJV-QCYZDSGZSA-N
XLogP-4.46
TPSA185.73 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.30
LogP ≤ 5-4.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

(4S,5R,6R)-2,4-dihydroxy-5-(hydroxyamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140975112
(2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 67882968
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2,2,2-trideuterioacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71312959
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(4S,5R,6R)-5-(butanoylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174311492

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 174500993) is (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is NCCN[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1C(O)C(O)CO.
What is the InChIKey of (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is WSGHEZJKRLARJV-QCYZDSGZSA-N. The full InChI is InChI=1S/C11H22N2O8/c12-1-2-13-7-5(15)3-11(20,10(18)19)21-9(7)8(17)6(16)4-14/h5-9,13-17,20H,1-4,12H2,(H,18,19)/t5-,6?,7+,8?,9+,11?/m0/s1.
What are the key properties of (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of -4.46, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 174500993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).