2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid

C13H16N2O7 — CID 119188944

IUPAC2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7/c1-21-6-5-14(8-13(17)18)12(16)9-22-11-4-2-3-10(7-11)15(19)20/h2-4,7H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyNQRGEXDAKNAMPK-UHFFFAOYSA-N
MW312.28 g/mol
LogP0.53
Rot. Bonds9

About 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid

2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid (PubChem CID 119188944) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid
PubChem CID119188944
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7/c1-21-6-5-14(8-13(17)18)12(16)9-22-11-4-2-3-10(7-11)15(19)20/h2-4,7H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyNQRGEXDAKNAMPK-UHFFFAOYSA-N
XLogP0.53
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
CID 119348154
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide
CID 32698814
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
N,N-bis(2-methoxyethyl)-2-(3-methylphenoxy)acetamide
CID 78762157
2-[ethyl-[2-(3-nitrophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 32711134
N-methyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586850
2-[2-methoxyethyl-[2-[(2-phenoxyacetyl)amino]acetyl]amino]acetic acid
CID 119348186
2-[2-methoxyethyl-[3-[(4-nitrobenzoyl)amino]propanoyl]amino]acetic acid
CID 119188821
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
CID 63929130
N-tert-butyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586964
N-benzyl-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 8808868

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid (CID 119188944) is 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid is COCCN(CC(=O)O)C(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid?
The InChIKey is NQRGEXDAKNAMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-21-6-5-14(8-13(17)18)12(16)9-22-11-4-2-3-10(7-11)15(19)20/h2-4,7H,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid?
2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid has a molecular weight of 312.28 g/mol, XLogP of 0.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-[2-(3-nitrophenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 119188944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).