2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid

C13H18N2O3 — CID 82258291

IUPAC2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid
SMILESCCCC(NCC(=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-2-4-11(13(17)18)15-8-12(16)9-5-3-6-10(14)7-9/h3,5-7,11,15H,2,4,8,14H2,1H3,(H,17,18)
InChIKeyIJZOWUAGUSDSIN-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.29
Rot. Bonds7

About 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid

2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid (PubChem CID 82258291) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid
PubChem CID82258291
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid
SMILESCCCC(NCC(=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-2-4-11(13(17)18)15-8-12(16)9-5-3-6-10(14)7-9/h3,5-7,11,15H,2,4,8,14H2,1H3,(H,17,18)
InChIKeyIJZOWUAGUSDSIN-UHFFFAOYSA-N
XLogP1.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524
2-[3-(3-aminophenyl)propanoylamino]pentanoic acid
CID 115341301
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302
1-(3-aminophenyl)-3-(propan-2-ylamino)propan-1-one
CID 96657468
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
1-(3-aminophenyl)undecan-1-one
CID 116548557
1-(3-aminophenyl)decan-1-one
CID 116548502
2-(3-aminophenyl)pentanoic acid
CID 119088607
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
4-(3-aminophenyl)-4-oxo-N-propylbutanamide
CID 94262243
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid (CID 82258291) is 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid is CCCC(NCC(=O)c1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid?
The InChIKey is IJZOWUAGUSDSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-4-11(13(17)18)15-8-12(16)9-5-3-6-10(14)7-9/h3,5-7,11,15H,2,4,8,14H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid?
2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid is sourced from PubChem (CID 82258291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).