methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate

C12H16ClN3O3 — CID 47363961

IUPACmethyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CN(C)c1ccc(Cl)cn1
InChIInChI=1S/C12H16ClN3O3/c1-16(10-4-3-9(13)7-15-10)8-11(17)14-6-5-12(18)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyKYZODVKUOOIIIY-UHFFFAOYSA-N
MW285.73 g/mol
LogP0.85
Rot. Bonds6

About methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate

methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate (PubChem CID 47363961) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate
PubChem CID47363961
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Namemethyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CN(C)c1ccc(Cl)cn1
InChIInChI=1S/C12H16ClN3O3/c1-16(10-4-3-9(13)7-15-10)8-11(17)14-6-5-12(18)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyKYZODVKUOOIIIY-UHFFFAOYSA-N
XLogP0.85
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate
CID 61344211
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 61343893
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914456
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114648
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103755798
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 64868265
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(1H-pyrazol-4-yl)acetamide
CID 43540473
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid
CID 79813313
2-[(5-formyl-2-pyridinyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 80638047
butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate
CID 78968885
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 112691460
(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid
CID 107563108

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate (CID 47363961) is methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate is COC(=O)CCNC(=O)CN(C)c1ccc(Cl)cn1.
What is the InChIKey of methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate?
The InChIKey is KYZODVKUOOIIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-16(10-4-3-9(13)7-15-10)8-11(17)14-6-5-12(18)19-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate?
methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate has a molecular weight of 285.73 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate is sourced from PubChem (CID 47363961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).