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

C16H24N2O3 — CID 81065786

IUPAC3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)C(C)(C)c1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-11(9-14(19)20)10-18-15(21)16(2,3)12-5-7-13(17)8-6-12/h5-8,11H,4,9-10,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZUEJGQFYBIRPMI-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.16
Rot. Bonds7

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

3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid (PubChem CID 81065786) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid
PubChem CID81065786
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)C(C)(C)c1ccc(N)cc1)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-11(9-14(19)20)10-18-15(21)16(2,3)12-5-7-13(17)8-6-12/h5-8,11H,4,9-10,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZUEJGQFYBIRPMI-UHFFFAOYSA-N
XLogP2.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.16
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-(4-aminophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)-2-methylpropanamide
CID 80556787
2-(4-aminophenyl)-N-(2-hydroxy-3-methoxypropyl)-2-methylpropanamide
CID 80556294
4-[[2-(4-ethylphenyl)-2-methylpropanoyl]amino]-3-methylbutanoic acid
CID 120689707
3-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-2,2-dimethylpropanoic acid
CID 115427853
2-(4-aminophenyl)-N-hexan-3-yl-2-methylpropanamide
CID 80556865
2-(4-aminophenyl)-2-methyl-N-(4-methylhexan-2-yl)propanamide
CID 80556155
2-(4-aminophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
CID 80556063
2-(4-aminophenyl)-N-(3-hydroxybutyl)-2-methylpropanamide
CID 80556154
2-(4-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylpropanamide
CID 106255526
(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80751613
2-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)-2-methylpropanamide
CID 104828198
2-(4-aminophenyl)-N-(3-hydroxypropyl)-2-methylpropanamide
CID 68786932

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid (CID 81065786) is 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)C(C)(C)c1ccc(N)cc1)CC(=O)O.
What is the InChIKey of 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid?
The InChIKey is ZUEJGQFYBIRPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-11(9-14(19)20)10-18-15(21)16(2,3)12-5-7-13(17)8-6-12/h5-8,11H,4,9-10,17H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid?
3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-aminophenyl)-2-methylpropanoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81065786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).