2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid

C11H11N3O6 — CID 107433891

IUPAC2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O6/c12-9(15)5-13(6-10(16)17)11(18)7-1-3-8(4-2-7)14(19)20/h1-4H,5-6H2,(H2,12,15)(H,16,17)
InChIKeyYMOOJZYPQRYNPM-UHFFFAOYSA-N
MW281.22 g/mol
LogP-0.39
Rot. Bonds6

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

2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid (PubChem CID 107433891) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
PubChem CID107433891
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O6/c12-9(15)5-13(6-10(16)17)11(18)7-1-3-8(4-2-7)14(19)20/h1-4H,5-6H2,(H2,12,15)(H,16,17)
InChIKeyYMOOJZYPQRYNPM-UHFFFAOYSA-N
XLogP-0.39
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 5-0.39
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)-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 107433905
N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
CID 18531946
2-[(2-amino-2-oxoethyl)-[(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 107435187
2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 107434144
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
2-[(2-amino-2-oxoethyl)-(3,4-dihydroxybenzoyl)amino]acetic acid
CID 107728235
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
2-[(2-amino-2-oxoethyl)-[4-(difluoromethoxy)benzoyl]amino]acetic acid
CID 107434577
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid (CID 107433891) is 2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid?
The InChIKey is YMOOJZYPQRYNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O6/c12-9(15)5-13(6-10(16)17)11(18)7-1-3-8(4-2-7)14(19)20/h1-4H,5-6H2,(H2,12,15)(H,16,17).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid has a molecular weight of 281.22 g/mol, XLogP of -0.39, 6 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)-(4-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 107433891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).