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

C14H22ClN3O4 — CID 120992116

IUPACmethyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
SMILESCOCC(N)C(=O)N(CCC(=O)OC)Cc1ccncc1.Cl
InChIInChI=1S/C14H21N3O4.ClH/c1-20-10-12(15)14(19)17(8-5-13(18)21-2)9-11-3-6-16-7-4-11;/h3-4,6-7,12H,5,8-10,15H2,1-2H3;1H
InChIKeyVFNLJQQFGDPIJN-UHFFFAOYSA-N
MW331.80 g/mol
LogP0.37
Rot. Bonds8

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

methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride (PubChem CID 120992116) has the molecular formula C14H22ClN3O4 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
PubChem CID120992116
Molecular FormulaC14H22ClN3O4
Molecular Weight331.80 g/mol
Exact Mass331.13
IUPAC Namemethyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
SMILESCOCC(N)C(=O)N(CCC(=O)OC)Cc1ccncc1.Cl
InChIInChI=1S/C14H21N3O4.ClH/c1-20-10-12(15)14(19)17(8-5-13(18)21-2)9-11-3-6-16-7-4-11;/h3-4,6-7,12H,5,8-10,15H2,1-2H3;1H
InChIKeyVFNLJQQFGDPIJN-UHFFFAOYSA-N
XLogP0.37
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
CID 120873027
2-amino-3-methoxy-N-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 81080970
3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323624
2-amino-N-ethyl-N-(pyridin-4-ylmethyl)pentanamide
CID 54873793
(2S)-2-amino-N-ethyl-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 61163051
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
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
2-amino-N-[2-(dimethylamino)ethyl]-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993063
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
methyl 4-hydroxy-5-[methyl(pyridin-4-ylmethyl)amino]pentanoate
CID 115123618

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride?
The IUPAC name of methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride (CID 120992116) is methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride is COCC(N)C(=O)N(CCC(=O)OC)Cc1ccncc1.Cl.
What is the InChIKey of methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride?
The InChIKey is VFNLJQQFGDPIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.ClH/c1-20-10-12(15)14(19)17(8-5-13(18)21-2)9-11-3-6-16-7-4-11;/h3-4,6-7,12H,5,8-10,15H2,1-2H3;1H.
What are the key properties of methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride?
methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 120992116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).