methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride

C14H22ClN3O3 — CID 168741293

IUPACmethyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCC(=O)N(C)CCc1ccncc1.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-17(10-7-11-5-8-16-9-6-11)13(18)4-3-12(15)14(19)20-2;/h5-6,8-9,12H,3-4,7,10,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyRCUYMEQEHVBNAD-YDALLXLXSA-N
MW315.80 g/mol
LogP0.78
Rot. Bonds7

About methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride

methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride (PubChem CID 168741293) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride
PubChem CID168741293
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Namemethyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCC(=O)N(C)CCc1ccncc1.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-17(10-7-11-5-8-16-9-6-11)13(18)4-3-12(15)14(19)20-2;/h5-6,8-9,12H,3-4,7,10,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyRCUYMEQEHVBNAD-YDALLXLXSA-N
XLogP0.78
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N,4-dimethyl-N-(2-pyridin-4-ylethyl)pentanamide
CID 82010789
methyl 2-amino-5-pyridin-4-ylpentanoate
CID 116851646
N-methyl-3-[methyl(2-pyridin-4-ylethyl)amino]-N-(2-pyridin-4-ylethyl)propanamide
CID 109025999
N',2-dimethyl-N'-(2-pyridin-4-ylethyl)butanediamide
CID 112510368
N-(3-amino-4-methylpentyl)-N-methyl-3-pyridin-4-ylpropanamide
CID 81484685
N-methyl-N-(3-methylbutyl)-3-pyridin-4-ylpropanamide
CID 78897799
3-(tert-butylamino)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 54943632
N-methyl-2-(methylamino)-N-(2-pyridin-4-ylethyl)acetamide
CID 60913880
2-chloro-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 60913202
N-methyl-3-[4-(methylsulfamoyl)phenyl]-N-(2-pyridin-4-ylethyl)propanamide
CID 90649211
2-(2-methoxyethoxy)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 113228898
N-methyl-2-(2-methylpropylamino)-N-(2-pyridin-4-ylethyl)acetamide
CID 108993197

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride (CID 168741293) is methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride is COC(=O)[C@@H](N)CCC(=O)N(C)CCc1ccncc1.Cl.
What is the InChIKey of methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride?
The InChIKey is RCUYMEQEHVBNAD-YDALLXLXSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-17(10-7-11-5-8-16-9-6-11)13(18)4-3-12(15)14(19)20-2;/h5-6,8-9,12H,3-4,7,10,15H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride?
methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 168741293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).