[3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium

C20H27N2O4+ — CID 68747094

IUPAC[3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NC(=O)c1ccc(CCc2ccccc2)o1
InChIInChI=1S/C20H26N2O4/c1-22(2,3)14-16(13-19(23)24)21-20(25)18-12-11-17(26-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H-,21,23,24,25)/p+1
InChIKeyQRUMKEYDKWZJIQ-UHFFFAOYSA-O
MW359.45 g/mol
LogP2.34
Rot. Bonds9

About [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium

[3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium (PubChem CID 68747094) has the molecular formula C20H27N2O4+ and a molecular weight of 359.45 g/mol. Its IUPAC name is [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium
PubChem CID68747094
Molecular FormulaC20H27N2O4+
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name[3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NC(=O)c1ccc(CCc2ccccc2)o1
InChIInChI=1S/C20H26N2O4/c1-22(2,3)14-16(13-19(23)24)21-20(25)18-12-11-17(26-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H-,21,23,24,25)/p+1
InChIKeyQRUMKEYDKWZJIQ-UHFFFAOYSA-O
XLogP2.34
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 25064258
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
[3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophene-2-carbonyl]amino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68743029
3-[(5-ethylfuran-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43351348
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride
CID 70361695
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
CID 25065507
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
CID 25065916
(2R)-2-[(5-ethylfuran-2-carbonyl)amino]-2-phenylacetic acid
CID 61143786
[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
CID 13393107

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium (CID 68747094) is [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)NC(=O)c1ccc(CCc2ccccc2)o1.
What is the InChIKey of [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium?
The InChIKey is QRUMKEYDKWZJIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O4/c1-22(2,3)14-16(13-19(23)24)21-20(25)18-12-11-17(26-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H-,21,23,24,25)/p+1.
What are the key properties of [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium?
[3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium has a molecular weight of 359.45 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[[5-(2-phenylethyl)furan-2-carbonyl]amino]propyl]-trimethylazanium is sourced from PubChem (CID 68747094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).