methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate

C21H21F2NO3 — CID 97062441

IUPACmethyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)Cc1ccc2c(c1)CCCC2)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2NO3/c1-27-21(26)20(17-9-8-16(22)12-18(17)23)24-19(25)11-13-6-7-14-4-2-3-5-15(14)10-13/h6-10,12,20H,2-5,11H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyOYRQBWYHMKUOCT-FQEVSTJZSA-N
MW373.40 g/mol
LogP3.42
Rot. Bonds5

About methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate

methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate (PubChem CID 97062441) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate
PubChem CID97062441
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Namemethyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)Cc1ccc2c(c1)CCCC2)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2NO3/c1-27-21(26)20(17-9-8-16(22)12-18(17)23)24-19(25)11-13-6-7-14-4-2-3-5-15(14)10-13/h6-10,12,20H,2-5,11H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyOYRQBWYHMKUOCT-FQEVSTJZSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanoate
CID 60645922
methyl 2-(2,4-difluorophenyl)-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]acetate
CID 84592077
methyl 2-(2,4-difluorophenyl)-2-(methylamino)acetate
CID 60787900
N-propan-2-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 60645733
2-(2,3-dihydro-1H-inden-5-yl)-N-propan-2-ylacetamide
CID 60645732
methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate
CID 97247312
N-(4-hydroxybutan-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 81049521
2-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]propanoic acid
CID 43239418
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520
N'-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 8622110
(2R)-2-(2,4-difluorophenyl)-2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]acetic acid
CID 97259424
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate (CID 97062441) is methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate is COC(=O)[C@@H](NC(=O)Cc1ccc2c(c1)CCCC2)c1ccc(F)cc1F.
What is the InChIKey of methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate?
The InChIKey is OYRQBWYHMKUOCT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-27-21(26)20(17-9-8-16(22)12-18(17)23)24-19(25)11-13-6-7-14-4-2-3-5-15(14)10-13/h6-10,12,20H,2-5,11H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate?
methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate has a molecular weight of 373.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,4-difluorophenyl)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 97062441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).