2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid

C15H22N2O3 — CID 115341508

IUPAC2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-4-12(15(19)20)10-17-14(18)8-7-11-5-3-6-13(16)9-11/h3,5-6,9,12H,2,4,7-8,10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyFYFVIEXYMKDNSQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.82
Rot. Bonds8

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

2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid (PubChem CID 115341508) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid
PubChem CID115341508
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-4-12(15(19)20)10-17-14(18)8-7-11-5-3-6-13(16)9-11/h3,5-6,9,12H,2,4,7-8,10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyFYFVIEXYMKDNSQ-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.82
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-(3-aminophenyl)propanoylamino]pentanoic acid
CID 115341301
2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid
CID 65219639
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
3-(3-aminophenyl)-N-propylpropanamide
CID 28713263
3-(3-aminophenyl)-N-(2,2-diethoxyethyl)propanamide
CID 115341572
4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
CID 115341605
3-(3-aminophenyl)-N-(2-cyanopropyl)propanamide
CID 115341412
(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
CID 113290562
4-(3-aminophenyl)-N-(2-methylpropyl)butanamide
CID 94262385
2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid
CID 126814810
3-(3-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 107210300
3-(3-aminophenyl)-N-(3-phenylpropyl)propanamide
CID 28713423

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid (CID 115341508) is 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid is CCCC(CNC(=O)CCc1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid?
The InChIKey is FYFVIEXYMKDNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-4-12(15(19)20)10-17-14(18)8-7-11-5-3-6-13(16)9-11/h3,5-6,9,12H,2,4,7-8,10,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid?
2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 115341508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).