2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid

C15H16N2O5 — CID 122036952

IUPAC2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H16N2O5/c1-10(15(18)19)16(2)9-13-6-7-14(22-13)11-4-3-5-12(8-11)17(20)21/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyXESOWMOBPLFNIC-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.76
Rot. Bonds6

About 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid

2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid (PubChem CID 122036952) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid
PubChem CID122036952
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H16N2O5/c1-10(15(18)19)16(2)9-13-6-7-14(22-13)11-4-3-5-12(8-11)17(20)21/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyXESOWMOBPLFNIC-UHFFFAOYSA-N
XLogP2.76
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
CID 122036729
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
2-[[5-(4-fluorophenyl)furan-2-yl]methyl-methylamino]propanoic acid
CID 122036744
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 86984191
ethyl N-[[5-(3-nitrophenyl)furan-2-yl]methyl]carbamate
CID 57172800
2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
CID 170860008
butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
CID 7443225
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
(2R)-2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]propanamide
CID 8857548
N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 28670712
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid (CID 122036952) is 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid is CC(C(=O)O)N(C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid?
The InChIKey is XESOWMOBPLFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-10(15(18)19)16(2)9-13-6-7-14(22-13)11-4-3-5-12(8-11)17(20)21/h3-8,10H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid?
2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid has a molecular weight of 304.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122036952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).