3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid

C14H16N2O5 — CID 60844176

IUPAC3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H16N2O5/c17-13(15(11-5-6-11)8-7-14(18)19)9-10-3-1-2-4-12(10)16(20)21/h1-4,11H,5-9H2,(H,18,19)
InChIKeyFHKLVUHYXKYMCW-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.60
Rot. Bonds7

About 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid

3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid (PubChem CID 60844176) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
PubChem CID60844176
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H16N2O5/c17-13(15(11-5-6-11)8-7-14(18)19)9-10-3-1-2-4-12(10)16(20)21/h1-4,11H,5-9H2,(H,18,19)
InChIKeyFHKLVUHYXKYMCW-UHFFFAOYSA-N
XLogP1.60
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.60
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
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 18133640
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
CID 122022106
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212
N-cyclopropyl-4-[[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]methyl]benzamide
CID 33342098
3-[cyclopropyl-(2-pyridin-2-ylacetyl)amino]propanoic acid
CID 54926408
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 63061615
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-[cyclopropyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 55147193
3-[cyclopropyl-(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 60844872

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid (CID 60844176) is 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid is O=C(O)CCN(C(=O)Cc1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid?
The InChIKey is FHKLVUHYXKYMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-13(15(11-5-6-11)8-7-14(18)19)9-10-3-1-2-4-12(10)16(20)21/h1-4,11H,5-9H2,(H,18,19).
What are the key properties of 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid?
3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 60844176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).