benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate

C16H23NO4 — CID 158343233

IUPACbenzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate
SMILESCN[C@H](C(=O)OCc1ccccc1)[C@@H](C)[C@H](C)OC(C)=O
InChIInChI=1S/C16H23NO4/c1-11(12(2)21-13(3)18)15(17-4)16(19)20-10-14-8-6-5-7-9-14/h5-9,11-12,15,17H,10H2,1-4H3/t11-,12-,15-/m0/s1
InChIKeyOUVCDXBSNUOCSH-HUBLWGQQSA-N
MW293.36 g/mol
LogP1.91
Rot. Bonds7

About benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate

benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate (PubChem CID 158343233) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate
PubChem CID158343233
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebenzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate
SMILESCN[C@H](C(=O)OCc1ccccc1)[C@@H](C)[C@H](C)OC(C)=O
InChIInChI=1S/C16H23NO4/c1-11(12(2)21-13(3)18)15(17-4)16(19)20-10-14-8-6-5-7-9-14/h5-9,11-12,15,17H,10H2,1-4H3/t11-,12-,15-/m0/s1
InChIKeyOUVCDXBSNUOCSH-HUBLWGQQSA-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
[(2R,3S)-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl] 2-propylpentanoate
CID 58732204
benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 123691053
(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
CID 59575434
[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
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl acetate
CID 8785
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate?
The IUPAC name of benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate (CID 158343233) is benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate?
The canonical SMILES for benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate is CN[C@H](C(=O)OCc1ccccc1)[C@@H](C)[C@H](C)OC(C)=O.
What is the InChIKey of benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate?
The InChIKey is OUVCDXBSNUOCSH-HUBLWGQQSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(12(2)21-13(3)18)15(17-4)16(19)20-10-14-8-6-5-7-9-14/h5-9,11-12,15,17H,10H2,1-4H3/t11-,12-,15-/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate?
benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate 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 benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 158343233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).