3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid

C12H15N3O5 — CID 64895714

IUPAC3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c1-7(14-12(18)10(13)6-11(16)17)8-3-2-4-9(5-8)15(19)20/h2-5,7,10H,6,13H2,1H3,(H,14,18)(H,16,17)
InChIKeyODKKFSQCHUUZCD-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.57
Rot. Bonds6

About 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid

3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 64895714) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
PubChem CID64895714
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c1-7(14-12(18)10(13)6-11(16)17)8-3-2-4-9(5-8)15(19)20/h2-5,7,10H,6,13H2,1H3,(H,14,18)(H,16,17)
InChIKeyODKKFSQCHUUZCD-UHFFFAOYSA-N
XLogP0.57
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.57
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

(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746
3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 64894767
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
2-amino-N-[1-(3-nitrophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 115286471
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
N-[1-(3-nitrophenyl)ethyl]-2-(4-phenylphenoxy)propanamide
CID 55876472
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778556

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid (CID 64895714) is 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is ODKKFSQCHUUZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7(14-12(18)10(13)6-11(16)17)8-3-2-4-9(5-8)15(19)20/h2-5,7,10H,6,13H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64895714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).