(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride

C13H19ClN2O3 — CID 166748454

IUPAC(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride
SMILESCN(Cc1ccccc1)C(=O)CC[C@H](N)C(=O)O.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-15(9-10-5-3-2-4-6-10)12(16)8-7-11(14)13(17)18;/h2-6,11H,7-9,14H2,1H3,(H,17,18);1H/t11-;/m0./s1
InChIKeyQLASYLLFXWEBED-MERQFXBCSA-N
MW286.76 g/mol
LogP1.26
Rot. Bonds6

About (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride

(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride (PubChem CID 166748454) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride
PubChem CID166748454
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride
SMILESCN(Cc1ccccc1)C(=O)CC[C@H](N)C(=O)O.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-15(9-10-5-3-2-4-6-10)12(16)8-7-11(14)13(17)18;/h2-6,11H,7-9,14H2,1H3,(H,17,18);1H/t11-;/m0./s1
InChIKeyQLASYLLFXWEBED-MERQFXBCSA-N
XLogP1.26
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-(dibenzylamino)-5-oxopentanoic acid
CID 69304908
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methylpentanamide
CID 4629611
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181103
(2S)-2-amino-N'-[(3-methoxyphenyl)methyl]-N'-methylpentanediamide
CID 58987433
(2R)-2-amino-5-oxo-5-[[(2R)-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]pentanoic acid
CID 18598820
2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 115181125
2-amino-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181119
3-[acetyl(benzyl)amino]-N-benzyl-N-methylpropanamide
CID 113118209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride (CID 166748454) is (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride is CN(Cc1ccccc1)C(=O)CC[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride?
The InChIKey is QLASYLLFXWEBED-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-15(9-10-5-3-2-4-6-10)12(16)8-7-11(14)13(17)18;/h2-6,11H,7-9,14H2,1H3,(H,17,18);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride?
(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 166748454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).