(2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline

C18H20N2O6 — CID 86753649

IUPAC(2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline
SMILESO=C(O)[C@@H](O)[C@H](O)C(=O)O.c1ccc([C@@H]2NCCc3ccccc32)nc1
InChIInChI=1S/C14H14N2.C4H6O6/c1-2-6-12-11(5-1)8-10-16-14(12)13-7-3-4-9-15-13;5-1(3(7)8)2(6)4(9)10/h1-7,9,14,16H,8,10H2;1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m10/s1
InChIKeyFGIKXANSVZXSAF-FYEOGULHSA-N
MW360.37 g/mol
LogP0.19
Rot. Bonds4

About (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline

(2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 86753649) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline
PubChem CID86753649
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline
SMILESO=C(O)[C@@H](O)[C@H](O)C(=O)O.c1ccc([C@@H]2NCCc3ccccc32)nc1
InChIInChI=1S/C14H14N2.C4H6O6/c1-2-6-12-11(5-1)8-10-16-14(12)13-7-3-4-9-15-13;5-1(3(7)8)2(6)4(9)10/h1-7,9,14,16H,8,10H2;1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m10/s1
InChIKeyFGIKXANSVZXSAF-FYEOGULHSA-N
XLogP0.19
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline (CID 86753649) is (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline is O=C(O)[C@@H](O)[C@H](O)C(=O)O.c1ccc([C@@H]2NCCc3ccccc32)nc1.
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FGIKXANSVZXSAF-FYEOGULHSA-N. The full InChI is InChI=1S/C14H14N2.C4H6O6/c1-2-6-12-11(5-1)8-10-16-14(12)13-7-3-4-9-15-13;5-1(3(7)8)2(6)4(9)10/h1-7,9,14,16H,8,10H2;1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m10/s1.
What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline?
(2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 360.37 g/mol, XLogP of 0.19, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxybutanedioic acid;(1R)-1-pyridin-2-yl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 86753649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).