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

C16H24FNO2 — CID 135195267

IUPAC[(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCc1c(F)cccc1[C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C16H24FNO2/c1-9(2)15(12(5)20-16(19)11(4)18)13-7-6-8-14(17)10(13)3/h6-9,11-12,15H,18H2,1-5H3/t11-,12-,15+/m0/s1
InChIKeyRQXAXRCFWOXKTA-SLEUVZQESA-N
MW281.37 g/mol
LogP3.15
Rot. Bonds5

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

[(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate (PubChem CID 135195267) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
PubChem CID135195267
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name[(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCc1c(F)cccc1[C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C16H24FNO2/c1-9(2)15(12(5)20-16(19)11(4)18)13-7-6-8-14(17)10(13)3/h6-9,11-12,15H,18H2,1-5H3/t11-,12-,15+/m0/s1
InChIKeyRQXAXRCFWOXKTA-SLEUVZQESA-N
XLogP3.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate (CID 135195267) is [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate is Cc1c(F)cccc1[C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is RQXAXRCFWOXKTA-SLEUVZQESA-N. The full InChI is InChI=1S/C16H24FNO2/c1-9(2)15(12(5)20-16(19)11(4)18)13-7-6-8-14(17)10(13)3/h6-9,11-12,15H,18H2,1-5H3/t11-,12-,15+/m0/s1.
What are the key properties of [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
[(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 281.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 135195267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).