2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid

C12H13N3O6 — CID 107433905

IUPAC2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O6/c13-10(16)6-14(7-12(18)19)11(17)5-8-1-3-9(4-2-8)15(20)21/h1-4H,5-7H2,(H2,13,16)(H,18,19)
InChIKeyXQQWVQHYCLAERA-UHFFFAOYSA-N
MW295.25 g/mol
LogP-0.46
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid (PubChem CID 107433905) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid
PubChem CID107433905
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O6/c13-10(16)6-14(7-12(18)19)11(17)5-8-1-3-9(4-2-8)15(20)21/h1-4H,5-7H2,(H2,13,16)(H,18,19)
InChIKeyXQQWVQHYCLAERA-UHFFFAOYSA-N
XLogP-0.46
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
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-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
2-[(2-amino-2-oxoethyl)-[(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 107435187
2-[(2-amino-2-oxoethyl)-[2-(3,4-dichlorophenyl)acetyl]amino]acetic acid
CID 107433699
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-nitrophenyl)acetamide
CID 134013284
potassium 2-(4-nitrophenyl)acetate
CID 15261201
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)acetamide
CID 35361318
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid (CID 107433905) is 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid?
The InChIKey is XQQWVQHYCLAERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c13-10(16)6-14(7-12(18)19)11(17)5-8-1-3-9(4-2-8)15(20)21/h1-4H,5-7H2,(H2,13,16)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid has a molecular weight of 295.25 g/mol, XLogP of -0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid is sourced from PubChem (CID 107433905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).