[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate

C17H26FNO2 — CID 135195220

IUPAC[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate
SMILESCCC(C)[C@H](c1ccc(F)cc1C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C17H26FNO2/c1-6-10(2)16(13(5)21-17(20)12(4)19)15-8-7-14(18)9-11(15)3/h7-10,12-13,16H,6,19H2,1-5H3/t10?,12-,13-,16-/m0/s1
InChIKeyQZZDOSFJOFVIOO-GJFWHOLMSA-N
MW295.40 g/mol
LogP3.54
Rot. Bonds6

About [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate

[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate (PubChem CID 135195220) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate
PubChem CID135195220
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Name[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate
SMILESCCC(C)[C@H](c1ccc(F)cc1C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C17H26FNO2/c1-6-10(2)16(13(5)21-17(20)12(4)19)15-8-7-14(18)9-11(15)3/h7-10,12-13,16H,6,19H2,1-5H3/t10?,12-,13-,16-/m0/s1
InChIKeyQZZDOSFJOFVIOO-GJFWHOLMSA-N
XLogP3.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
[(2S,3R)-4-ethyl-3-(4-fluoro-2-methoxyphenyl)hexan-2-yl] (2S)-2-aminopropanoate
CID 135195236
[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 135195222
[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 135195219
[(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463605
[(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 135195253
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473009
1-(4-fluoro-2-methylphenyl)propan-1-amine
CID 62790852
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
1-(4-fluoro-2-methylphenyl)ethanamine
CID 62791014
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate (CID 135195220) is [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate is CCC(C)[C@H](c1ccc(F)cc1C)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is QZZDOSFJOFVIOO-GJFWHOLMSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-6-10(2)16(13(5)21-17(20)12(4)19)15-8-7-14(18)9-11(15)3/h7-10,12-13,16H,6,19H2,1-5H3/t10?,12-,13-,16-/m0/s1.
What are the key properties of [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate?
[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 295.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 135195220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).