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

C14H20FNO2 — CID 139472869

IUPAC[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
SMILESCc1cc(F)ccc1[C@H](C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C14H20FNO2/c1-8-7-12(15)5-6-13(8)9(2)11(4)18-14(17)10(3)16/h5-7,9-11H,16H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyRCPCKCRYZUWNCA-VWYCJHECSA-N
MW253.32 g/mol
LogP2.52
Rot. Bonds4

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

[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate (PubChem CID 139472869) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
PubChem CID139472869
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
SMILESCc1cc(F)ccc1[C@H](C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C14H20FNO2/c1-8-7-12(15)5-6-13(8)9(2)11(4)18-14(17)10(3)16/h5-7,9-11H,16H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyRCPCKCRYZUWNCA-VWYCJHECSA-N
XLogP2.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473009
[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate
CID 135195220
[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 135195222
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
[(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,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139472872
1-(4-fluoro-2-methylphenyl)ethanamine
CID 62791014
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate
CID 139473087
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
[(2S,3R)-4-ethyl-3-(4-fluoro-2-methoxyphenyl)hexan-2-yl] (2S)-2-aminopropanoate
CID 135195236
[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2S)-2-aminopropanoate
CID 121466188

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate (CID 139472869) is [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate is Cc1cc(F)ccc1[C@H](C)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is RCPCKCRYZUWNCA-VWYCJHECSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-8-7-12(15)5-6-13(8)9(2)11(4)18-14(17)10(3)16/h5-7,9-11H,16H2,1-4H3/t9-,10+,11+/m1/s1.
What are the key properties of [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate?
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 253.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 139472869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).