(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate

C16H23NO4 — CID 59575434

IUPAC(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
SMILESCNC(C(=O)OC(C)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)14(17-4)16(19)21-12(3)15(18)20-10-13-8-6-5-7-9-13/h5-9,11-12,14,17H,10H2,1-4H3
InChIKeyZNEILDBFLSFTTD-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.91
Rot. Bonds7

About (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate

(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate (PubChem CID 59575434) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
PubChem CID59575434
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
SMILESCNC(C(=O)OC(C)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)14(17-4)16(19)21-12(3)15(18)20-10-13-8-6-5-7-9-13/h5-9,11-12,14,17H,10H2,1-4H3
InChIKeyZNEILDBFLSFTTD-UHFFFAOYSA-N
XLogP1.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
(1-oxo-1-phenylmethoxypropan-2-yl) 3-cyclopropyl-2-(methylamino)propanoate
CID 130176818
[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
CID 125121015
(2R,3R)-2,3-diacetyloxy-4-oxo-4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutanoic acid
CID 122670394
(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid
CID 122670397
benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate
CID 158343233

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate?
The IUPAC name of (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate (CID 59575434) is (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate.
What is the SMILES notation for (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate?
The canonical SMILES for (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate is CNC(C(=O)OC(C)C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate?
The InChIKey is ZNEILDBFLSFTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)14(17-4)16(19)21-12(3)15(18)20-10-13-8-6-5-7-9-13/h5-9,11-12,14,17H,10H2,1-4H3.
What are the key properties of (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate?
(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate has a molecular weight of 293.36 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 59575434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).