2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid

C16H24N2O3 — CID 104502735

IUPAC2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CC(C)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-4-13(16(20)21)10-18-15(19)9-11(2)12-5-7-14(17)8-6-12/h5-8,11,13H,3-4,9-10,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJWTLFXFDVFVDRP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.38
Rot. Bonds8

About 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid

2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid (PubChem CID 104502735) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid
PubChem CID104502735
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CC(C)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-4-13(16(20)21)10-18-15(19)9-11(2)12-5-7-14(17)8-6-12/h5-8,11,13H,3-4,9-10,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJWTLFXFDVFVDRP-UHFFFAOYSA-N
XLogP2.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.38
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

4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid
CID 104502854
3-(4-aminophenyl)-N-[2-(dimethylamino)-3-methylbutyl]butanamide
CID 104502419
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]butanamide
CID 113420011
2-[[(4-propan-2-ylbenzoyl)amino]methyl]pentanoic acid
CID 65219089
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-(5-hydroxypentyl)butanamide
CID 107317608
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 115344383
2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
3-(4-aminophenyl)-N-octan-2-ylbutanamide
CID 104502252
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid (CID 104502735) is 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid is CCCC(CNC(=O)CC(C)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid?
The InChIKey is JWTLFXFDVFVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-4-13(16(20)21)10-18-15(19)9-11(2)12-5-7-14(17)8-6-12/h5-8,11,13H,3-4,9-10,17H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid?
2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 104502735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).