2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid

C13H16N2O5 — CID 61012209

IUPAC2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-2-7-14(9-13(17)18)12(16)8-10-5-3-4-6-11(10)15(19)20/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyLDMICGDLPGOGCJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.46
Rot. Bonds7

About 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid

2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid (PubChem CID 61012209) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
PubChem CID61012209
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-2-7-14(9-13(17)18)12(16)8-10-5-3-4-6-11(10)15(19)20/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyLDMICGDLPGOGCJ-UHFFFAOYSA-N
XLogP1.46
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[[2-(2-fluorophenyl)acetyl]-propylamino]acetic acid
CID 61011390
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890
N-(2-aminoethyl)-N-ethyl-2-(2-nitrophenyl)acetamide
CID 82354411
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
CID 61011658
2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
CID 71405636
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212
(2-nitrophenyl)-propylcarbamic acid
CID 175264471

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid (CID 61012209) is 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid?
The InChIKey is LDMICGDLPGOGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-7-14(9-13(17)18)12(16)8-10-5-3-4-6-11(10)15(19)20/h3-6H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid?
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid is sourced from PubChem (CID 61012209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).