2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid

C13H18N2O3 — CID 82323325

IUPAC2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCCC(=O)N(Cc1ccncc1)CC(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-12(16)15(8-10(2)13(17)18)9-11-4-6-14-7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyGPADYJSFARKZQT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.54
Rot. Bonds6

About 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid

2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 82323325) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID82323325
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCCC(=O)N(Cc1ccncc1)CC(C)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-12(16)15(8-10(2)13(17)18)9-11-4-6-14-7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyGPADYJSFARKZQT-UHFFFAOYSA-N
XLogP1.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
CID 82323322
2-methyl-3-[propanoyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82323327
2-methyl-3-[3-methylbutyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328908
2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 62637760
3-[(2-methoxyacetyl)-[(4-methoxyphenyl)methyl]amino]-2-methylpropanoic acid
CID 82325734
2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 63065620
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
2-methyl-3-[2-methylpropyl(propanoyl)amino]propanoic acid
CID 82323302
5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686367
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid (CID 82323325) is 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid is CCC(=O)N(Cc1ccncc1)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is GPADYJSFARKZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-12(16)15(8-10(2)13(17)18)9-11-4-6-14-7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid?
2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82323325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).