(2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid

C13H17NO4 — CID 124639143

IUPAC(2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid
SMILESCC[C@](O)(O[C@@H]1NCCc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO4/c1-2-13(17,12(15)16)18-11-10-6-4-3-5-9(10)7-8-14-11/h3-6,11,14,17H,2,7-8H2,1H3,(H,15,16)/t11-,13-/m0/s1
InChIKeyVTMOWPKPKDFCAR-AAEUAGOBSA-N
MW251.28 g/mol
LogP1.03
Rot. Bonds4

About (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid

(2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid (PubChem CID 124639143) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid
PubChem CID124639143
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid
SMILESCC[C@](O)(O[C@@H]1NCCc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO4/c1-2-13(17,12(15)16)18-11-10-6-4-3-5-9(10)7-8-14-11/h3-6,11,14,17H,2,7-8H2,1H3,(H,15,16)/t11-,13-/m0/s1
InChIKeyVTMOWPKPKDFCAR-AAEUAGOBSA-N
XLogP1.03
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid (CID 124639143) is (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid is CC[C@](O)(O[C@@H]1NCCc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid?
The InChIKey is VTMOWPKPKDFCAR-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-13(17,12(15)16)18-11-10-6-4-3-5-9(10)7-8-14-11/h3-6,11,14,17H,2,7-8H2,1H3,(H,15,16)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid?
(2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]oxy]butanoic acid is sourced from PubChem (CID 124639143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).