2-[2-(3-nitrophenyl)propanoylamino]acetic acid

C11H12N2O5 — CID 106591944

IUPAC2-[2-(3-nitrophenyl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-7(11(16)12-6-10(14)15)8-3-2-4-9(5-8)13(17)18/h2-5,7H,6H2,1H3,(H,12,16)(H,14,15)
InChIKeyZGRIRKGCAZPXKP-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.90
Rot. Bonds5

About 2-[2-(3-nitrophenyl)propanoylamino]acetic acid

2-[2-(3-nitrophenyl)propanoylamino]acetic acid (PubChem CID 106591944) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)propanoylamino]acetic acid
PubChem CID106591944
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2-[2-(3-nitrophenyl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-7(11(16)12-6-10(14)15)8-3-2-4-9(5-8)13(17)18/h2-5,7H,6H2,1H3,(H,12,16)(H,14,15)
InChIKeyZGRIRKGCAZPXKP-UHFFFAOYSA-N
XLogP0.90
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
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

N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)propanamide
CID 106592192
2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid
CID 85054099
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592029
N-[(3-hydroxycyclopentyl)methyl]-2-(3-nitrophenyl)propanamide
CID 106704157
2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide
CID 106592140
N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide
CID 106592019
N-(3-hydroxycyclobutyl)-2-(3-nitrophenyl)propanamide
CID 106592073
N-(4-iodophenyl)-2-(3-nitrophenyl)propanamide
CID 106592010
N-(1-hydroxy-2-methylbutan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592058
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
N-(2-bromophenyl)-2-(3-nitrophenyl)propanamide
CID 106592005

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(3-nitrophenyl)propanoylamino]acetic acid (CID 106591944) is 2-[2-(3-nitrophenyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(3-nitrophenyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(3-nitrophenyl)propanoylamino]acetic acid is CC(C(=O)NCC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)propanoylamino]acetic acid?
The InChIKey is ZGRIRKGCAZPXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7(11(16)12-6-10(14)15)8-3-2-4-9(5-8)13(17)18/h2-5,7H,6H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 2-[2-(3-nitrophenyl)propanoylamino]acetic acid?
2-[2-(3-nitrophenyl)propanoylamino]acetic acid has a molecular weight of 252.23 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)propanoylamino]acetic acid is sourced from PubChem (CID 106591944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).