benzyl (2S)-3-methyl-2-(methylamino)butanoate

C13H19NO2 — CID 7020231

IUPACbenzyl (2S)-3-methyl-2-(methylamino)butanoate
SMILESCN[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1
InChIKeyGNXSEJASXOKTCC-LBPRGKRZSA-N
MW221.30 g/mol
LogP1.97
Rot. Bonds5

About benzyl (2S)-3-methyl-2-(methylamino)butanoate

benzyl (2S)-3-methyl-2-(methylamino)butanoate (PubChem CID 7020231) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-(methylamino)butanoate
PubChem CID7020231
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebenzyl (2S)-3-methyl-2-(methylamino)butanoate
SMILESCN[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1
InChIKeyGNXSEJASXOKTCC-LBPRGKRZSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-3-methyl-2-(methylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
CID 59575434
benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 123691053
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl (2S,3R,4S)-4-acetyloxy-3-methyl-2-(methylamino)pentanoate
CID 158343233
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
[(2R,3S)-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl] 2-propylpentanoate
CID 58732204
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)amino]-oxo-phenoxyphosphanium
CID 130335470

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-(methylamino)butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-(methylamino)butanoate (CID 7020231) is benzyl (2S)-3-methyl-2-(methylamino)butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-(methylamino)butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-(methylamino)butanoate is CN[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-3-methyl-2-(methylamino)butanoate?
The InChIKey is GNXSEJASXOKTCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-(methylamino)butanoate?
benzyl (2S)-3-methyl-2-(methylamino)butanoate has a molecular weight of 221.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 7020231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).