benzyl (2S)-4-methyl-2-(methylamino)pentanoate

C14H21NO2 — CID 7021802

IUPACbenzyl (2S)-4-methyl-2-(methylamino)pentanoate
SMILESCN[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-11(2)9-13(15-3)14(16)17-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyCXFYAORPHAAFTE-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.36
Rot. Bonds6

About benzyl (2S)-4-methyl-2-(methylamino)pentanoate

benzyl (2S)-4-methyl-2-(methylamino)pentanoate (PubChem CID 7021802) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-(methylamino)pentanoate
PubChem CID7021802
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namebenzyl (2S)-4-methyl-2-(methylamino)pentanoate
SMILESCN[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-11(2)9-13(15-3)14(16)17-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyCXFYAORPHAAFTE-ZDUSSCGKSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hexylcaine
CID 10770
Meprylcaine
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N-carbobenzyloxyalanine
CID 736104
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CID 97743
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-Cbz-d-alanine
CID 70832
benzyl N-(2-oxooxolan-3-yl)carbamate
CID 301122
Methyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoate
CID 294932
Methyl 2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)acetate
CID 4432220
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-(methylamino)pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-(methylamino)pentanoate (CID 7021802) is benzyl (2S)-4-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-(methylamino)pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-(methylamino)pentanoate is CN[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-(methylamino)pentanoate?
The InChIKey is CXFYAORPHAAFTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)9-13(15-3)14(16)17-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-(methylamino)pentanoate?
benzyl (2S)-4-methyl-2-(methylamino)pentanoate has a molecular weight of 235.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 7021802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).