2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid

C12H15N3O5 — CID 107440708

IUPAC2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid
SMILESNC(=O)CN(CCc1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H15N3O5/c13-11(16)7-14(8-12(17)18)6-5-9-3-1-2-4-10(9)15(19)20/h1-4H,5-8H2,(H2,13,16)(H,17,18)
InChIKeyXHUFCFZHLPSNNM-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.01
Rot. Bonds8

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

2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid (PubChem CID 107440708) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid
PubChem CID107440708
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid
SMILESNC(=O)CN(CCc1ccccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H15N3O5/c13-11(16)7-14(8-12(17)18)6-5-9-3-1-2-4-10(9)15(19)20/h1-4H,5-8H2,(H2,13,16)(H,17,18)
InChIKeyXHUFCFZHLPSNNM-UHFFFAOYSA-N
XLogP0.01
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.01
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-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
(2-nitrophenyl)methyl carbamate
CID 21490181
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 63061615
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
2-[(2-amino-2-oxoethyl)-[(2-chlorophenyl)methyl]amino]acetic acid
CID 107440102
3-[2-(2-nitrophenyl)ethylamino]propanamide
CID 55146808
2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
CID 71405636
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890
2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008367

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid (CID 107440708) is 2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid is NC(=O)CN(CCc1ccccc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid?
The InChIKey is XHUFCFZHLPSNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-11(16)7-14(8-12(17)18)6-5-9-3-1-2-4-10(9)15(19)20/h1-4H,5-8H2,(H2,13,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 0.01, 8 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-(2-nitrophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 107440708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).