2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid

C14H17N3O5 — CID 119213261

IUPAC2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NC(C(=O)O)C1CC1
InChIInChI=1S/C14H17N3O5/c18-12(16-13(14(19)20)9-5-6-9)7-8-15-10-3-1-2-4-11(10)17(21)22/h1-4,9,13,15H,5-8H2,(H,16,18)(H,19,20)
InChIKeyJYHBNMLDDJQTQY-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.38
Rot. Bonds8

About 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid

2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid (PubChem CID 119213261) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
PubChem CID119213261
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NC(C(=O)O)C1CC1
InChIInChI=1S/C14H17N3O5/c18-12(16-13(14(19)20)9-5-6-9)7-8-15-10-3-1-2-4-11(10)17(21)22/h1-4,9,13,15H,5-8H2,(H,16,18)(H,19,20)
InChIKeyJYHBNMLDDJQTQY-UHFFFAOYSA-N
XLogP1.38
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
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

3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
N-[(1S)-1-(1-adamantyl)ethyl]-3-(2-nitroanilino)propanamide
CID 42033141
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
CID 16962798
N-(1-amino-4-methylpentan-2-yl)-3-(2-nitroanilino)propanamide
CID 119586024
N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
CID 119609788
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924
2-(3-benzamidopropanoylamino)-2-cyclopropylacetic acid
CID 62695902
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
2-[1-[3-(2-nitroanilino)propanoylamino]cyclobutyl]acetic acid
CID 119217311
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 62696087
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide
CID 55950137

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid (CID 119213261) is 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid is O=C(CCNc1ccccc1[N+](=O)[O-])NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid?
The InChIKey is JYHBNMLDDJQTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c18-12(16-13(14(19)20)9-5-6-9)7-8-15-10-3-1-2-4-11(10)17(21)22/h1-4,9,13,15H,5-8H2,(H,16,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid?
2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid has a molecular weight of 307.31 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(2-nitroanilino)propanoylamino]acetic acid is sourced from PubChem (CID 119213261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).