[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C18H26FNO4 — CID 139472872

IUPAC[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCc1cc(F)ccc1[C@@H](C)[C@H](C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO4/c1-11-9-14(19)7-8-15(11)12(2)13(3)23-16(21)10-20-17(22)24-18(4,5)6/h7-9,12-13H,10H2,1-6H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyNVZNXJGFLYEPHW-STQMWFEESA-N
MW339.41 g/mol
LogP3.69
Rot. Bonds5

About [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 139472872) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID139472872
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Name[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCc1cc(F)ccc1[C@@H](C)[C@H](C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO4/c1-11-9-14(19)7-8-15(11)12(2)13(3)23-16(21)10-20-17(22)24-18(4,5)6/h7-9,12-13H,10H2,1-6H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyNVZNXJGFLYEPHW-STQMWFEESA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473009
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139473068
tert-butyl N-[2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]propyl]carbamate
CID 107248495
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 145115648
tert-butyl N-[(2S)-1-[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamate
CID 148785056
tert-butyl N-[2-[1-(2,5-difluorophenyl)ethylamino]butyl]carbamate
CID 107251325

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 139472872) is [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is Cc1cc(F)ccc1[C@@H](C)[C@H](C)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is NVZNXJGFLYEPHW-STQMWFEESA-N. The full InChI is InChI=1S/C18H26FNO4/c1-11-9-14(19)7-8-15(11)12(2)13(3)23-16(21)10-20-17(22)24-18(4,5)6/h7-9,12-13H,10H2,1-6H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 339.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 139472872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).