(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C14H26N2O9 — CID 139783846

IUPAC(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC(N)C1[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CO)O[C@@]1(O)C(=O)O
InChIInChI=1S/C14H26N2O9/c1-3-6(15)8-11(21)9(16-5(2)18)12(10(20)7(19)4-17)25-14(8,24)13(22)23/h6-12,17,19-21,24H,3-4,15H2,1-2H3,(H,16,18)(H,22,23)/t6?,7-,8?,9-,10?,11+,12-,14-/m1/s1
InChIKeyKCGAWOBPNAYUSG-MYHONSPWSA-N
MW366.37 g/mol
LogP-3.91
Rot. Bonds7

About (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 139783846) has the molecular formula C14H26N2O9 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID139783846
Molecular FormulaC14H26N2O9
Molecular Weight366.37 g/mol
Exact Mass366.16
IUPAC Name(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC(N)C1[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CO)O[C@@]1(O)C(=O)O
InChIInChI=1S/C14H26N2O9/c1-3-6(15)8-11(21)9(16-5(2)18)12(10(20)7(19)4-17)25-14(8,24)13(22)23/h6-12,17,19-21,24H,3-4,15H2,1-2H3,(H,16,18)(H,22,23)/t6?,7-,8?,9-,10?,11+,12-,14-/m1/s1
InChIKeyKCGAWOBPNAYUSG-MYHONSPWSA-N
XLogP-3.91
TPSA202.80 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-3.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
(4S,5R,6R)-5-acetamido-3-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 140684048
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(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
(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
(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10573570
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10690306
[(2S,4R,5R)-5-acetamido-2-carboxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]azanium
CID 134973299

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 139783846) is (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCC(N)C1[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CO)O[C@@]1(O)C(=O)O.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is KCGAWOBPNAYUSG-MYHONSPWSA-N. The full InChI is InChI=1S/C14H26N2O9/c1-3-6(15)8-11(21)9(16-5(2)18)12(10(20)7(19)4-17)25-14(8,24)13(22)23/h6-12,17,19-21,24H,3-4,15H2,1-2H3,(H,16,18)(H,22,23)/t6?,7-,8?,9-,10?,11+,12-,14-/m1/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of -3.91, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 139783846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).