2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid

C24H28F3NO5 — CID 70166401

IUPAC2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27NO3.C2HF3O2/c1-15-5-4-6-17(11-15)22-18(13-23(2)14-21(24)25)8-7-16-12-19(26-3)9-10-20(16)22;3-2(4,5)1(6)7/h4-6,9-12,18,22H,7-8,13-14H2,1-3H3,(H,24,25);(H,6,7)/t18-,22+;/m1./s1
InChIKeyUWMXDZMQFWDUHT-MYXGOWFTSA-N
MW467.48 g/mol
LogP4.35
Rot. Bonds6

About 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid

2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 70166401) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID70166401
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1cccc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27NO3.C2HF3O2/c1-15-5-4-6-17(11-15)22-18(13-23(2)14-21(24)25)8-7-16-12-19(26-3)9-10-20(16)22;3-2(4,5)1(6)7/h4-6,9-12,18,22H,7-8,13-14H2,1-3H3,(H,24,25);(H,6,7)/t18-,22+;/m1./s1
InChIKeyUWMXDZMQFWDUHT-MYXGOWFTSA-N
XLogP4.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate
CID 70167971
1-[(1S,2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine;hydrochloride
CID 70167234
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
ethyl 2,2-difluoro-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 142856006
2-[(6-methyl-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methylamino]acetic acid
CID 70166753
(1R,2R)-5-methoxy-N-methyl-1-phenyl-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 10494111
2-[[6-(2,2-dimethylpropoxy)-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methylamino]acetic acid
CID 70166397
tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
CID 171785525
2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide
CID 67852325
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-prop-2-enylamino]acetic acid
CID 79286200
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-prop-2-ynylamino]acetic acid
CID 79287526
(E)-N,N-diethyl-3-[4-[6-methoxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide
CID 70149469

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid (CID 70166401) is 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1cccc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UWMXDZMQFWDUHT-MYXGOWFTSA-N. The full InChI is InChI=1S/C22H27NO3.C2HF3O2/c1-15-5-4-6-17(11-15)22-18(13-23(2)14-21(24)25)8-7-16-12-19(26-3)9-10-20(16)22;3-2(4,5)1(6)7/h4-6,9-12,18,22H,7-8,13-14H2,1-3H3,(H,24,25);(H,6,7)/t18-,22+;/m1./s1.
What are the key properties of 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 467.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70166401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).