2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid

C13H18N2O3 — CID 82258095

IUPAC2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCCC(NC(C)C(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-11(13(17)18)15-8(2)12(16)9-4-6-10(14)7-5-9/h4-8,11,15H,3,14H2,1-2H3,(H,17,18)
InChIKeyXSERBVRQDOIRNA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.29
Rot. Bonds6

About 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid

2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid (PubChem CID 82258095) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid
PubChem CID82258095
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCCC(NC(C)C(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-11(13(17)18)15-8(2)12(16)9-4-6-10(14)7-5-9/h4-8,11,15H,3,14H2,1-2H3,(H,17,18)
InChIKeyXSERBVRQDOIRNA-UHFFFAOYSA-N
XLogP1.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid (CID 82258095) is 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid is CCC(NC(C)C(=O)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The InChIKey is XSERBVRQDOIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-11(13(17)18)15-8(2)12(16)9-4-6-10(14)7-5-9/h4-8,11,15H,3,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid?
2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 82258095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).