4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid

C15H22N2O3 — CID 104502854

IUPAC4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CC(C)c1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(7-15(19)20)9-17-14(18)8-11(2)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPUKQHJSPRFZAKH-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.99
Rot. Bonds7

About 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid

4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid (PubChem CID 104502854) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid
PubChem CID104502854
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CC(C)c1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(7-15(19)20)9-17-14(18)8-11(2)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPUKQHJSPRFZAKH-UHFFFAOYSA-N
XLogP1.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid
CID 104502735
2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
3-(4-aminophenyl)-N-[2-(dimethylamino)-3-methylbutyl]butanamide
CID 104502419
3-(4-aminophenyl)-N-(3-methylbut-2-enyl)butanamide
CID 106186853
3-(4-aminophenyl)-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 104502416
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]butanamide
CID 113420011
2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
CID 104502367
N-(4-aminobutyl)-3-(4-aminophenyl)butanamide
CID 104502429
3-(4-aminophenyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 104502196
3-(4-aminophenyl)-N-(2,3-dihydroxy-2-methylpropyl)butanamide
CID 104502779
3-(4-aminophenyl)-N-(5-hydroxypentyl)butanamide
CID 107317608
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid (CID 104502854) is 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid is CC(CNC(=O)CC(C)c1ccc(N)cc1)CC(=O)O.
What is the InChIKey of 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid?
The InChIKey is PUKQHJSPRFZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(7-15(19)20)9-17-14(18)8-11(2)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid?
4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 104502854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).