methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride

C13H20ClN3O3 — CID 120873027

IUPACmethyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
SMILESCOC(=O)CCN(Cc1ccncc1)C(=O)[C@@H](C)N.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-10(14)13(18)16(8-5-12(17)19-2)9-11-3-6-15-7-4-11;/h3-4,6-7,10H,5,8-9,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyPENMLCIQAMIWTQ-HNCPQSOCSA-N
MW301.77 g/mol
LogP0.74
Rot. Bonds6

About methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride

methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride (PubChem CID 120873027) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
PubChem CID120873027
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Namemethyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
SMILESCOC(=O)CCN(Cc1ccncc1)C(=O)[C@@H](C)N.Cl
InChIInChI=1S/C13H19N3O3.ClH/c1-10(14)13(18)16(8-5-12(17)19-2)9-11-3-6-15-7-4-11;/h3-4,6-7,10H,5,8-9,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyPENMLCIQAMIWTQ-HNCPQSOCSA-N
XLogP0.74
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride with MolForge

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Related Compounds

methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
CID 120992116
3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323624
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(pyridin-4-ylmethyl)propanamide
CID 163240446
(2S)-2-amino-N-benzyl-N-[2-(2-methoxyethoxy)ethyl]propanamide;hydrochloride
CID 119341269
methyl 3-pyridin-4-ylpropanoate
CID 3704115
3-[carbamoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 96605911
methyl 3-[methyl-(2-pyridin-4-ylacetyl)amino]propanoate
CID 54997473
(2R)-2-amino-N-benzyl-N-(2-phenylethyl)propanamide
CID 78973061
2-amino-3-methoxy-N-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 81080970
methyl 4-hydroxy-5-[methyl(pyridin-4-ylmethyl)amino]pentanoate
CID 115123618
methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate
CID 75534426
methyl 2-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanoate
CID 79406364

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride?
The IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride (CID 120873027) is methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride is COC(=O)CCN(Cc1ccncc1)C(=O)[C@@H](C)N.Cl.
What is the InChIKey of methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride?
The InChIKey is PENMLCIQAMIWTQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H19N3O3.ClH/c1-10(14)13(18)16(8-5-12(17)19-2)9-11-3-6-15-7-4-11;/h3-4,6-7,10H,5,8-9,14H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride?
methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 120873027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).