2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid

C27H50N2O18 — CID 158169584

IUPAC2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid
SMILESC[C@@H]1[C@@H](OCC(N)C(=O)O)OC(CO)C(O)[C@H]1C[C@@H]1OC(CO)C(O)[C@@H](O)[C@@H]1O.C[C@@H]1[C@@H](OCC(N)C(=O)O)OC(CO)C(O)[C@H]1O
InChIInChI=1S/C17H31NO11.C10H19NO7/c1-6-7(2-9-13(22)15(24)14(23)11(4-20)28-9)12(21)10(3-19)29-17(6)27-5-8(18)16(25)26;1-4-7(13)8(14)6(2-12)18-10(4)17-3-5(11)9(15)16/h6-15,17,19-24H,2-5,18H2,1H3,(H,25,26);4-8,10,12-14H,2-3,11H2,1H3,(H,15,16)/t6-,7-,8?,9-,10?,11?,12?,13+,14?,15-,17-;4-,5?,6?,7-,8?,10-/m00/s1
InChIKeyFXHAUHOOOGNBJM-KMWHPSAASA-N
MW690.69 g/mol
LogP-6.53
Rot. Bonds13

About 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid

2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid (PubChem CID 158169584) has the molecular formula C27H50N2O18 and a molecular weight of 690.69 g/mol. Its IUPAC name is 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid
PubChem CID158169584
Molecular FormulaC27H50N2O18
Molecular Weight690.69 g/mol
Exact Mass690.31
IUPAC Name2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid
SMILESC[C@@H]1[C@@H](OCC(N)C(=O)O)OC(CO)C(O)[C@H]1C[C@@H]1OC(CO)C(O)[C@@H](O)[C@@H]1O.C[C@@H]1[C@@H](OCC(N)C(=O)O)OC(CO)C(O)[C@H]1O
InChIInChI=1S/C17H31NO11.C10H19NO7/c1-6-7(2-9-13(22)15(24)14(23)11(4-20)28-9)12(21)10(3-19)29-17(6)27-5-8(18)16(25)26;1-4-7(13)8(14)6(2-12)18-10(4)17-3-5(11)9(15)16/h6-15,17,19-24H,2-5,18H2,1H3,(H,25,26);4-8,10,12-14H,2-3,11H2,1H3,(H,15,16)/t6-,7-,8?,9-,10?,11?,12?,13+,14?,15-,17-;4-,5?,6?,7-,8?,10-/m00/s1
InChIKeyFXHAUHOOOGNBJM-KMWHPSAASA-N
XLogP-6.53
TPSA354.86 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.69
LogP ≤ 5-6.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Analyze 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid with MolForge

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Related Compounds

2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
CID 118668914
(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminopropanoic acid
CID 165342357
(2S,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102380062
1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,3-dimethylbutan-2-one
CID 170270349
2-(aminomethyl)-6-(3-hydroxy-2-methylpropoxy)-5-methyloxane-3,4-diol
CID 123441518
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
2-(hydroxymethyl)-5-methyl-6-[2-(propan-2-ylamino)ethoxy]oxane-3,4-diol
CID 164965036
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyloxane-3,4-diol
CID 88976224
(2R,3R,4R,5R,6R)-6-but-3-ynoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 170049288

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid (CID 158169584) is 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid is C[C@@H]1[C@@H](OCC(N)C(=O)O)OC(CO)C(O)[C@H]1C[C@@H]1OC(CO)C(O)[C@@H](O)[C@@H]1O.C[C@@H]1[C@@H](OCC(N)C(=O)O)OC(CO)C(O)[C@H]1O.
What is the InChIKey of 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid?
The InChIKey is FXHAUHOOOGNBJM-KMWHPSAASA-N. The full InChI is InChI=1S/C17H31NO11.C10H19NO7/c1-6-7(2-9-13(22)15(24)14(23)11(4-20)28-9)12(21)10(3-19)29-17(6)27-5-8(18)16(25)26;1-4-7(13)8(14)6(2-12)18-10(4)17-3-5(11)9(15)16/h6-15,17,19-24H,2-5,18H2,1H3,(H,25,26);4-8,10,12-14H,2-3,11H2,1H3,(H,15,16)/t6-,7-,8?,9-,10?,11?,12?,13+,14?,15-,17-;4-,5?,6?,7-,8?,10-/m00/s1.
What are the key properties of 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid?
2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid has a molecular weight of 690.69 g/mol, XLogP of -6.53, 13 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2S,3S,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoic acid;2-amino-3-[(2S,3S,4S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(2S,3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 158169584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).