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

C17H22N2O8 — CID 174950974

IUPAC[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22N2O8/c18-10(5-8-6-19-11-4-2-1-3-9(8)11)16(24)27-17(25)15(23)14(22)13(21)12(7-20)26-17/h1-4,6,10,12-15,19-23,25H,5,7,18H2/t10-,12+,13+,14-,15-,17?/m0/s1
InChIKeyVGBCMOIIQXDVKI-DJFQSLLXSA-N
MW382.37 g/mol
LogP-2.30
Rot. Bonds5

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

[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 174950974) has the molecular formula C17H22N2O8 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID174950974
Molecular FormulaC17H22N2O8
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22N2O8/c18-10(5-8-6-19-11-4-2-1-3-9(8)11)16(24)27-17(25)15(23)14(22)13(21)12(7-20)26-17/h1-4,6,10,12-15,19-23,25H,5,7,18H2/t10-,12+,13+,14-,15-,17?/m0/s1
InChIKeyVGBCMOIIQXDVKI-DJFQSLLXSA-N
XLogP-2.30
TPSA178.49 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 5-2.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(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
(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
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
(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
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956
(2S,3S,4S,5R)-6-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 22849187
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
3-methoxypropyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911563

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(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) is [(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is VGBCMOIIQXDVKI-DJFQSLLXSA-N. The full InChI is InChI=1S/C17H22N2O8/c18-10(5-8-6-19-11-4-2-1-3-9(8)11)16(24)27-17(25)15(23)14(22)13(21)12(7-20)26-17/h1-4,6,10,12-15,19-23,25H,5,7,18H2/t10-,12+,13+,14-,15-,17?/m0/s1.
What are the key properties of [(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 382.37 g/mol, XLogP of -2.30, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 174950974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).