(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate

C13H19NO2 — CID 6994932

IUPAC(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate
SMILESCC[C@H](C)[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyGPAVORZIWQTJJQ-JQWIXIFHSA-N
MW221.30 g/mol
LogP-0.09
Rot. Bonds6

About (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate

(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate (PubChem CID 6994932) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate
PubChem CID6994932
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate
SMILESCC[C@H](C)[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyGPAVORZIWQTJJQ-JQWIXIFHSA-N
XLogP-0.09
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate 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

(3R)-3-(benzylazaniumyl)butanoate
CID 7015141
benzyl-[(2S)-butan-2-yl]azanium
CID 2462862
(2S)-2-(benzylazaniumyl)pentanedioate
CID 86295075
benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride
CID 10752468
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
benzyl 3,4-dimethylhexanoate
CID 123356915
4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate
CID 7160959
(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate
CID 139196845
N-benzyl-N-(1-hydroxy-3-methylpentan-2-yl)carbamate
CID 57368596
amino(benzyl)azanium acetate
CID 157138793
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate (CID 6994932) is (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate is CC[C@H](C)[C@H]([NH2+]Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate?
The InChIKey is GPAVORZIWQTJJQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate?
(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate has a molecular weight of 221.30 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate is sourced from PubChem (CID 6994932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).