4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid

C15H23N3O3 — CID 61201536

IUPAC4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)N(C)Cc1ccncc1
InChIInChI=1S/C15H23N3O3/c1-12(2)18(10-4-5-14(19)20)15(21)17(3)11-13-6-8-16-9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyBIQMIUMRTICLLP-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.21
Rot. Bonds7

About 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid

4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid (PubChem CID 61201536) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid
PubChem CID61201536
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)N(C)Cc1ccncc1
InChIInChI=1S/C15H23N3O3/c1-12(2)18(10-4-5-14(19)20)15(21)17(3)11-13-6-8-16-9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyBIQMIUMRTICLLP-UHFFFAOYSA-N
XLogP2.21
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61203602
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
CID 60840331
4-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 63026911
4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 63836625
4-[[methyl(phenyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61186680
2-[carboxymethyl-[methyl(pyridin-4-ylmethyl)carbamoyl]amino]acetic acid
CID 63645779
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886
4-[[(4-hydroxyphenyl)-methylcarbamoyl]-propan-2-ylamino]butanoic acid
CID 107737053
4-[methyl-[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 43563730
4-[[2-methoxyethyl(methyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61428193
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid (CID 61201536) is 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)N(C)Cc1ccncc1.
What is the InChIKey of 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid?
The InChIKey is BIQMIUMRTICLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-12(2)18(10-4-5-14(19)20)15(21)17(3)11-13-6-8-16-9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid?
4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid has a molecular weight of 293.37 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61201536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).