methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate

C12H17N3O3 — CID 120618929

IUPACmethyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)Cc1ccc(N)cn1
InChIInChI=1S/C12H17N3O3/c1-8(5-12(17)18-2)15-11(16)6-10-4-3-9(13)7-14-10/h3-4,7-8H,5-6,13H2,1-2H3,(H,15,16)
InChIKeyLMGKDOSPVMQPGL-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.27
Rot. Bonds5

About methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate

methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate (PubChem CID 120618929) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate
PubChem CID120618929
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)Cc1ccc(N)cn1
InChIInChI=1S/C12H17N3O3/c1-8(5-12(17)18-2)15-11(16)6-10-4-3-9(13)7-14-10/h3-4,7-8H,5-6,13H2,1-2H3,(H,15,16)
InChIKeyLMGKDOSPVMQPGL-UHFFFAOYSA-N
XLogP0.27
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 107338809
2-(5-amino-2-pyridinyl)-N-butan-2-ylacetamide
CID 107337332
2-(5-amino-2-pyridinyl)-N-(5-hydroxypentan-2-yl)acetamide
CID 107339254
2-(5-amino-2-pyridinyl)-N-(1-cyanopropan-2-yl)acetamide
CID 107338629
(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]propanoic acid
CID 107338226
(2R)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-3-methylbutanoic acid
CID 107339052
2-(5-amino-2-pyridinyl)-N-[(1S)-1-phenylethyl]acetamide
CID 107338863
2-(5-amino-2-pyridinyl)-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide;hydrochloride
CID 120617873
2-(5-amino-2-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 120620251
2-(5-amino-2-pyridinyl)-N-(2-methoxyethyl)acetamide
CID 107337331
(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 107338218
(2S)-4-amino-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-oxobutanoic acid
CID 107824603

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate?
The IUPAC name of methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate (CID 120618929) is methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate?
The canonical SMILES for methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate is COC(=O)CC(C)NC(=O)Cc1ccc(N)cn1.
What is the InChIKey of methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate?
The InChIKey is LMGKDOSPVMQPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(5-12(17)18-2)15-11(16)6-10-4-3-9(13)7-14-10/h3-4,7-8H,5-6,13H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate?
methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate has a molecular weight of 251.29 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-amino-2-pyridinyl)acetyl]amino]butanoate is sourced from PubChem (CID 120618929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).