methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate

C16H21F2NO4 — CID 159650637

IUPACmethyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate
SMILESCOC(=O)CC[C@@H](CO)N(C)C(=O)CCc1cccc(F)c1F
InChIInChI=1S/C16H21F2NO4/c1-19(12(10-20)7-9-15(22)23-2)14(21)8-6-11-4-3-5-13(17)16(11)18/h3-5,12,20H,6-10H2,1-2H3/t12-/m0/s1
InChIKeyGRRYPUICHUUSTP-LBPRGKRZSA-N
MW329.34 g/mol
LogP1.67
Rot. Bonds8

About methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate

methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate (PubChem CID 159650637) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate
PubChem CID159650637
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Namemethyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate
SMILESCOC(=O)CC[C@@H](CO)N(C)C(=O)CCc1cccc(F)c1F
InChIInChI=1S/C16H21F2NO4/c1-19(12(10-20)7-9-15(22)23-2)14(21)8-6-11-4-3-5-13(17)16(11)18/h3-5,12,20H,6-10H2,1-2H3/t12-/m0/s1
InChIKeyGRRYPUICHUUSTP-LBPRGKRZSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]-3-(2,3-difluorophenyl)-N-methylpropanamide
CID 159319590
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
methyl 4-[(2-fluorophenyl)methyl]hexanoate
CID 174497921
(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
CID 119238181
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid
CID 119955243
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate?
The IUPAC name of methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate (CID 159650637) is methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate.
What is the SMILES notation for methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate?
The canonical SMILES for methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate is COC(=O)CC[C@@H](CO)N(C)C(=O)CCc1cccc(F)c1F.
What is the InChIKey of methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate?
The InChIKey is GRRYPUICHUUSTP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-19(12(10-20)7-9-15(22)23-2)14(21)8-6-11-4-3-5-13(17)16(11)18/h3-5,12,20H,6-10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate?
methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate has a molecular weight of 329.34 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[3-(2,3-difluorophenyl)propanoyl-methylamino]-5-hydroxypentanoate is sourced from PubChem (CID 159650637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).