[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium

C17H27N2O4+ — CID 68742952

IUPAC[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium
SMILESCCCOc1ccc(C(=O)NC(CC(=O)O)C[N+](C)(C)C)cc1
InChIInChI=1S/C17H26N2O4/c1-5-10-23-15-8-6-13(7-9-15)17(22)18-14(11-16(20)21)12-19(2,3)4/h6-9,14H,5,10-12H2,1-4H3,(H-,18,20,21,22)/p+1
InChIKeyMOUUVDKBXBFFDL-UHFFFAOYSA-O
MW323.41 g/mol
LogP1.75
Rot. Bonds9

About [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium

[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium (PubChem CID 68742952) has the molecular formula C17H27N2O4+ and a molecular weight of 323.41 g/mol. Its IUPAC name is [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium
PubChem CID68742952
Molecular FormulaC17H27N2O4+
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium
SMILESCCCOc1ccc(C(=O)NC(CC(=O)O)C[N+](C)(C)C)cc1
InChIInChI=1S/C17H26N2O4/c1-5-10-23-15-8-6-13(7-9-15)17(22)18-14(11-16(20)21)12-19(2,3)4/h6-9,14H,5,10-12H2,1-4H3,(H-,18,20,21,22)/p+1
InChIKeyMOUUVDKBXBFFDL-UHFFFAOYSA-O
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
N-(1-hydroxypentan-3-yl)-4-propoxybenzamide
CID 115767380
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
N-(1-hydroxypropan-2-yl)-4-propoxybenzamide
CID 43418970
(2S)-4-hydroxy-2-[(4-propoxybenzoyl)amino]butanoic acid
CID 107822214
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
CID 44629010
(3R)-5-methyl-3-[[4-(2-methylprop-2-enoxy)benzoyl]amino]hexanoic acid
CID 95046614
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
4-amino-3-(4-propoxyphenyl)hexanoic acid
CID 66096290
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium (CID 68742952) is [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium is CCCOc1ccc(C(=O)NC(CC(=O)O)C[N+](C)(C)C)cc1.
What is the InChIKey of [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium?
The InChIKey is MOUUVDKBXBFFDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O4/c1-5-10-23-15-8-6-13(7-9-15)17(22)18-14(11-16(20)21)12-19(2,3)4/h6-9,14H,5,10-12H2,1-4H3,(H-,18,20,21,22)/p+1.
What are the key properties of [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium?
[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium has a molecular weight of 323.41 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium is sourced from PubChem (CID 68742952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).