(2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid

C11H17N2O2+ — CID 70397192

IUPAC(2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid
SMILESCCC[n+]1ccc(N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C11H16N2O2/c1-3-6-13-7-4-10(5-8-13)12-9(2)11(14)15/h4-5,7-9H,3,6H2,1-2H3,(H,14,15)/p+1/t9-/m1/s1
InChIKeyQIFVQBDEPFFRLP-SECBINFHSA-O
MW209.27 g/mol
LogP1.27
Rot. Bonds5

About (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid

(2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid (PubChem CID 70397192) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid
PubChem CID70397192
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Name(2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid
SMILESCCC[n+]1ccc(N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C11H16N2O2/c1-3-6-13-7-4-10(5-8-13)12-9(2)11(14)15/h4-5,7-9H,3,6H2,1-2H3,(H,14,15)/p+1/t9-/m1/s1
InChIKeyQIFVQBDEPFFRLP-SECBINFHSA-O
XLogP1.27
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-anilinopropanoic acid;hydrochloride
CID 19096756
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CID 40788300
4-[[(1R)-1-carboxyethyl]amino]benzoic acid
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2-[4-(2-hydroxyethyl)anilino]propanoic acid
CID 66174351
2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid
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(2R)-2-(3,4-dihydroxyanilino)propanoic acid
CID 69224592
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816
2-[4-(2-amino-2-oxoethyl)anilino]propanoic acid
CID 66173321
(2S)-2-(4-benzoylanilino)propanoic acid
CID 54396122
(2S)-2-(4-sulfoanilino)propanoic acid
CID 87320516
2-(4-benzoylanilino)propanoic acid
CID 23202897

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid (CID 70397192) is (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid is CCC[n+]1ccc(N[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid?
The InChIKey is QIFVQBDEPFFRLP-SECBINFHSA-O. The full InChI is InChI=1S/C11H16N2O2/c1-3-6-13-7-4-10(5-8-13)12-9(2)11(14)15/h4-5,7-9H,3,6H2,1-2H3,(H,14,15)/p+1/t9-/m1/s1.
What are the key properties of (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid?
(2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid has a molecular weight of 209.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid is sourced from PubChem (CID 70397192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).