3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid

C16H29NO12 — CID 126707019

IUPAC3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid
SMILESNCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O[C@H]1OC(CCC(=O)O)[C@@H](O)C(O)C1O
InChIInChI=1S/C16H29NO12/c17-3-4-26-16-14(12(24)10(22)7(5-18)28-16)29-15-13(25)11(23)9(21)6(27-15)1-2-8(19)20/h6-7,9-16,18,21-25H,1-5,17H2,(H,19,20)/t6?,7?,9-,10-,11?,12?,13?,14?,15-,16+/m1/s1
InChIKeyYUGNJIFEWGACFM-MMKBMCQJSA-N
MW427.40 g/mol
LogP-4.54
Rot. Bonds9

About 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid

3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid (PubChem CID 126707019) has the molecular formula C16H29NO12 and a molecular weight of 427.40 g/mol. Its IUPAC name is 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid
PubChem CID126707019
Molecular FormulaC16H29NO12
Molecular Weight427.40 g/mol
Exact Mass427.17
IUPAC Name3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid
SMILESNCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O[C@H]1OC(CCC(=O)O)[C@@H](O)C(O)C1O
InChIInChI=1S/C16H29NO12/c17-3-4-26-16-14(12(24)10(22)7(5-18)28-16)29-15-13(25)11(23)9(21)6(27-15)1-2-8(19)20/h6-7,9-16,18,21-25H,1-5,17H2,(H,19,20)/t6?,7?,9-,10-,11?,12?,13?,14?,15-,16+/m1/s1
InChIKeyYUGNJIFEWGACFM-MMKBMCQJSA-N
XLogP-4.54
TPSA221.62 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500427.40
LogP ≤ 5-4.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S,4S,5S)-2-[(2R,4S,5S)-2-[(2R,4S,5S)-2-[(2S,4S,5R)-2-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162496110
9-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 154047010
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118981773
(2R,4S,5S)-2-[(2R,4S,5R)-2-[(2R,4S,5R)-2-[(2R,4S,5S)-2-[(2R,4S,5R)-2-[(2S,4S,5R)-2-(2-aminoethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162496104
(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-(2-aminoethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102277240
(3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130360365
(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 153419871
(3S,5S,6R)-6-[(3S,5S,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 118984323
(2R,4S,5S)-2-[(2R,4S,5S)-2-(aminomethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90276849
(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(8-aminooctoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101248109
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid?
The IUPAC name of 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid (CID 126707019) is 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid is NCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O[C@H]1OC(CCC(=O)O)[C@@H](O)C(O)C1O.
What is the InChIKey of 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid?
The InChIKey is YUGNJIFEWGACFM-MMKBMCQJSA-N. The full InChI is InChI=1S/C16H29NO12/c17-3-4-26-16-14(12(24)10(22)7(5-18)28-16)29-15-13(25)11(23)9(21)6(27-15)1-2-8(19)20/h6-7,9-16,18,21-25H,1-5,17H2,(H,19,20)/t6?,7?,9-,10-,11?,12?,13?,14?,15-,16+/m1/s1.
What are the key properties of 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid?
3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid has a molecular weight of 427.40 g/mol, XLogP of -4.54, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6R)-6-[(2S,5S)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]propanoic acid is sourced from PubChem (CID 126707019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).