methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate

C13H18N2O3 — CID 43623163

IUPACmethyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccn1)C(C)C
InChIInChI=1S/C13H18N2O3/c1-9(2)12(13(17)18-3)15-11(16)8-10-6-4-5-7-14-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)
InChIKeyKGWBQGNVPHNVOT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.94
Rot. Bonds5

About methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate

methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate (PubChem CID 43623163) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate
PubChem CID43623163
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccn1)C(C)C
InChIInChI=1S/C13H18N2O3/c1-9(2)12(13(17)18-3)15-11(16)8-10-6-4-5-7-14-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)
InChIKeyKGWBQGNVPHNVOT-UHFFFAOYSA-N
XLogP0.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-phenyl-2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 62110186
3-hydroxy-2-[(2-pyridin-2-ylacetyl)amino]butanoic acid
CID 43151207
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-pyridin-2-ylacetamide
CID 79246224
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
N-(4-hydroxybutan-2-yl)-2-pyridin-2-ylacetamide
CID 83188668
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-pyridin-2-ylacetamide
CID 56704438
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
methyl 3-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
CID 78867875
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-2-ylmethyl)butanamide
CID 9206028

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate (CID 43623163) is methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate is COC(=O)C(NC(=O)Cc1ccccn1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate?
The InChIKey is KGWBQGNVPHNVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)12(13(17)18-3)15-11(16)8-10-6-4-5-7-14-10/h4-7,9,12H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate?
methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate has a molecular weight of 250.30 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate is sourced from PubChem (CID 43623163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).