benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid

C21H23NO8 — CID 70089029

IUPACbenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H17NO2.C4H6O6/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;5-1(3(7)8)2(6)4(9)10/h1-9,16,18H,10-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;/m0./s1
InChIKeyXXSUURDUEDRGAZ-NTISSMGPSA-N
MW417.41 g/mol
LogP0.32
Rot. Bonds6

About benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid

benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid (PubChem CID 70089029) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
PubChem CID70089029
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H17NO2.C4H6O6/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;5-1(3(7)8)2(6)4(9)10/h1-9,16,18H,10-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;/m0./s1
InChIKeyXXSUURDUEDRGAZ-NTISSMGPSA-N
XLogP0.32
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid?
The IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid (CID 70089029) is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid?
The canonical SMILES for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid?
The InChIKey is XXSUURDUEDRGAZ-NTISSMGPSA-N. The full InChI is InChI=1S/C17H17NO2.C4H6O6/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;5-1(3(7)8)2(6)4(9)10/h1-9,16,18H,10-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;/m0./s1.
What are the key properties of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid?
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid has a molecular weight of 417.41 g/mol, XLogP of 0.32, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 70089029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).