3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid

C14H21N3O3 — CID 61203602

IUPAC3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N(C)Cc1cccnc1
InChIInChI=1S/C14H21N3O3/c1-11(2)17(8-6-13(18)19)14(20)16(3)10-12-5-4-7-15-9-12/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,18,19)
InChIKeyMGKGNJVGGCGYKG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.82
Rot. Bonds6

About 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid

3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 61203602) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID61203602
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N(C)Cc1cccnc1
InChIInChI=1S/C14H21N3O3/c1-11(2)17(8-6-13(18)19)14(20)16(3)10-12-5-4-7-15-9-12/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,18,19)
InChIKeyMGKGNJVGGCGYKG-UHFFFAOYSA-N
XLogP1.82
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl-[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 43563730
3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983
4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61201536
4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43563711
(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
CID 39350700
3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61411468
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
3-methyl-5-oxo-5-[propan-2-yl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 62964403
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263
2-(methylamino)-N-propan-2-yl-N-(pyridin-3-ylmethyl)propanamide
CID 62636984

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid (CID 61203602) is 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)N(C)Cc1cccnc1.
What is the InChIKey of 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is MGKGNJVGGCGYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11(2)17(8-6-13(18)19)14(20)16(3)10-12-5-4-7-15-9-12/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61203602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).