3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid

C13H18N2O3 — CID 82329316

IUPAC3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
SMILESCC(=O)C(C)N(CCC(=O)O)Cc1ccccn1
InChIInChI=1S/C13H18N2O3/c1-10(11(2)16)15(8-6-13(17)18)9-12-5-3-4-7-14-12/h3-5,7,10H,6,8-9H2,1-2H3,(H,17,18)
InChIKeySJWJHHFYFLATEK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.34
Rot. Bonds7

About 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid

3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid (PubChem CID 82329316) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
PubChem CID82329316
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
SMILESCC(=O)C(C)N(CCC(=O)O)Cc1ccccn1
InChIInChI=1S/C13H18N2O3/c1-10(11(2)16)15(8-6-13(17)18)9-12-5-3-4-7-14-12/h3-5,7,10H,6,8-9H2,1-2H3,(H,17,18)
InChIKeySJWJHHFYFLATEK-UHFFFAOYSA-N
XLogP1.34
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
2-[bis(pyridin-2-ylmethyl)amino]propanoic acid;manganese(2+);hydrochloride
CID 25264863
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 102088447
2-methyl-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328653
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid
CID 67876128
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328509
4-methyl-5-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 82688959
3-methyl-5-oxo-5-[propan-2-yl(pyridin-2-ylmethyl)amino]pentanoic acid
CID 62964578

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid (CID 82329316) is 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid is CC(=O)C(C)N(CCC(=O)O)Cc1ccccn1.
What is the InChIKey of 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid?
The InChIKey is SJWJHHFYFLATEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(11(2)16)15(8-6-13(17)18)9-12-5-3-4-7-14-12/h3-5,7,10H,6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid?
3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82329316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).