2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid

C14H18N2O6 — CID 119348154

IUPAC2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O6/c1-22-8-7-15(10-14(18)19)13(17)6-5-11-3-2-4-12(9-11)16(20)21/h2-4,9H,5-8,10H2,1H3,(H,18,19)
InChIKeyBHUMGYKDXGYBJK-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.09
Rot. Bonds9

About 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid

2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid (PubChem CID 119348154) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
PubChem CID119348154
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O6/c1-22-8-7-15(10-14(18)19)13(17)6-5-11-3-2-4-12(9-11)16(20)21/h2-4,9H,5-8,10H2,1H3,(H,18,19)
InChIKeyBHUMGYKDXGYBJK-UHFFFAOYSA-N
XLogP1.09
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.09
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-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid
CID 119188944
2-[3-(4-bromophenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119348164
2-[3-(3,5-dimethoxyphenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119189335
2-[2-methoxyethyl-[3-[(4-nitrobenzoyl)amino]propanoyl]amino]acetic acid
CID 119188821
N,N-bis(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 86913071
3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)propanamide
CID 86913073
8-(3-nitrophenyl)octanoic acid
CID 57120738
2-[[2-(3-iodophenyl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 119348042
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119189388
3-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-N-propylpropanamide
CID 46906450
6-(3-nitrophenyl)-3-oxohexanoic acid
CID 174459933

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid (CID 119348154) is 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid is COCCN(CC(=O)O)C(=O)CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid?
The InChIKey is BHUMGYKDXGYBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-22-8-7-15(10-14(18)19)13(17)6-5-11-3-2-4-12(9-11)16(20)21/h2-4,9H,5-8,10H2,1H3,(H,18,19).
What are the key properties of 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid?
2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid has a molecular weight of 310.31 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 119348154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).