[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C23H32N2O12 — CID 11843276

IUPAC[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H32N2O12/c24-12(5-10-6-25-13-4-2-1-3-11(10)13)21(33)35-19-18(31)16(29)14(7-26)34-22(19)37-23(9-28)20(32)17(30)15(8-27)36-23/h1-4,6,12,14-20,22,25-32H,5,7-9,24H2/t12-,14+,15+,16+,17+,18-,19+,20-,22+,23-/m0/s1
InChIKeyRNRMDYABXOHXNO-OXOMLJMRSA-N
MW528.51 g/mol
LogP-3.79
Rot. Bonds9

About [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 11843276) has the molecular formula C23H32N2O12 and a molecular weight of 528.51 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID11843276
Molecular FormulaC23H32N2O12
Molecular Weight528.51 g/mol
Exact Mass528.20
IUPAC Name[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H32N2O12/c24-12(5-10-6-25-13-4-2-1-3-11(10)13)21(33)35-19-18(31)16(29)14(7-26)34-22(19)37-23(9-28)20(32)17(30)15(8-27)36-23/h1-4,6,12,14-20,22,25-32H,5,7-9,24H2/t12-,14+,15+,16+,17+,18-,19+,20-,22+,23-/m0/s1
InChIKeyRNRMDYABXOHXNO-OXOMLJMRSA-N
XLogP-3.79
TPSA237.41 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 5-3.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 174950974
(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 22849187
(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
CID 91044078
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170923599
(3R,4S,5R,6R)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6326101
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173264286

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 11843276) is [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is RNRMDYABXOHXNO-OXOMLJMRSA-N. The full InChI is InChI=1S/C23H32N2O12/c24-12(5-10-6-25-13-4-2-1-3-11(10)13)21(33)35-19-18(31)16(29)14(7-26)34-22(19)37-23(9-28)20(32)17(30)15(8-27)36-23/h1-4,6,12,14-20,22,25-32H,5,7-9,24H2/t12-,14+,15+,16+,17+,18-,19+,20-,22+,23-/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 528.51 g/mol, XLogP of -3.79, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11843276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).