4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid

C13H17N3O5 — CID 64888177

IUPAC4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c14-11(5-6-12(17)18)13(19)15-8-7-9-1-3-10(4-2-9)16(20)21/h1-4,11H,5-8,14H2,(H,15,19)(H,17,18)
InChIKeyNMOKLWKNMBMNQV-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.45
Rot. Bonds8

About 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid

4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 64888177) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
PubChem CID64888177
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c14-11(5-6-12(17)18)13(19)15-8-7-9-1-3-10(4-2-9)16(20)21/h1-4,11H,5-8,14H2,(H,15,19)(H,17,18)
InChIKeyNMOKLWKNMBMNQV-UHFFFAOYSA-N
XLogP0.45
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.45
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

4-amino-5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64890887
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
4-amino-5-oxo-5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 64890850
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
(2S)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 124504784
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid (CID 64888177) is 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is NMOKLWKNMBMNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c14-11(5-6-12(17)18)13(19)15-8-7-9-1-3-10(4-2-9)16(20)21/h1-4,11H,5-8,14H2,(H,15,19)(H,17,18).
What are the key properties of 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid?
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 64888177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).