2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride

C24H26ClNO2S — CID 22084163

IUPAC2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride
SMILESCN(CC(=O)O)C[C@H]1CCc2cc(-c3cccs3)ccc2[C@H]1c1ccccc1.Cl
InChIInChI=1S/C24H25NO2S.ClH/c1-25(16-23(26)27)15-20-10-9-18-14-19(22-8-5-13-28-22)11-12-21(18)24(20)17-6-3-2-4-7-17;/h2-8,11-14,20,24H,9-10,15-16H2,1H3,(H,26,27);1H/t20-,24+;/m1./s1
InChIKeyCYBUWFHJQPALNO-UFZJIDKFSA-N
MW428.00 g/mol
LogP5.55
Rot. Bonds6

About 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride

2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride (PubChem CID 22084163) has the molecular formula C24H26ClNO2S and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride
PubChem CID22084163
Molecular FormulaC24H26ClNO2S
Molecular Weight428.00 g/mol
Exact Mass427.14
IUPAC Name2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride
SMILESCN(CC(=O)O)C[C@H]1CCc2cc(-c3cccs3)ccc2[C@H]1c1ccccc1.Cl
InChIInChI=1S/C24H25NO2S.ClH/c1-25(16-23(26)27)15-20-10-9-18-14-19(22-8-5-13-28-22)11-12-21(18)24(20)17-6-3-2-4-7-17;/h2-8,11-14,20,24H,9-10,15-16H2,1H3,(H,26,27);1H/t20-,24+;/m1./s1
InChIKeyCYBUWFHJQPALNO-UFZJIDKFSA-N
XLogP5.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride (CID 22084163) is 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride is CN(CC(=O)O)C[C@H]1CCc2cc(-c3cccs3)ccc2[C@H]1c1ccccc1.Cl.
What is the InChIKey of 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride?
The InChIKey is CYBUWFHJQPALNO-UFZJIDKFSA-N. The full InChI is InChI=1S/C24H25NO2S.ClH/c1-25(16-23(26)27)15-20-10-9-18-14-19(22-8-5-13-28-22)11-12-21(18)24(20)17-6-3-2-4-7-17;/h2-8,11-14,20,24H,9-10,15-16H2,1H3,(H,26,27);1H/t20-,24+;/m1./s1.
What are the key properties of 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride?
2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride has a molecular weight of 428.00 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 22084163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).