3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid

C15H22N2O3 — CID 114873529

IUPAC3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
SMILESCCC(C)CC(=O)N(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C15H22N2O3/c1-3-11(2)10-14(18)17(9-8-15(19)20)13-7-5-4-6-12(13)16/h4-7,11H,3,8-10,16H2,1-2H3,(H,19,20)
InChIKeyXURKRCGIGYFIPQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.51
Rot. Bonds7

About 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid

3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid (PubChem CID 114873529) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
PubChem CID114873529
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
SMILESCCC(C)CC(=O)N(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C15H22N2O3/c1-3-11(2)10-14(18)17(9-8-15(19)20)13-7-5-4-6-12(13)16/h4-7,11H,3,8-10,16H2,1-2H3,(H,19,20)
InChIKeyXURKRCGIGYFIPQ-UHFFFAOYSA-N
XLogP2.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-N-(3-methoxy-3-methylbutanoyl)anilino)propanoic acid
CID 103017880
N-(2-aminophenyl)-N-propylbutanamide
CID 63230657
3-[2-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 63118555
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
N-(2-aminophenyl)-N-(2-hydroxyethyl)-4-methylpentanamide
CID 43547827
N-(2-aminophenyl)-N-(2-hydroxyethyl)propanamide
CID 43547811
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
CID 63118493
2-(2-amino-N-pentanoylanilino)acetic acid
CID 63118152
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-[2-amino-N-(1,2-oxazole-3-carbonyl)anilino]propanoic acid
CID 63118482
3-(2-bromo-N-propanoylanilino)propanoic acid
CID 82320597

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid?
The IUPAC name of 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid (CID 114873529) is 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid is CCC(C)CC(=O)N(CCC(=O)O)c1ccccc1N.
What is the InChIKey of 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid?
The InChIKey is XURKRCGIGYFIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-11(2)10-14(18)17(9-8-15(19)20)13-7-5-4-6-12(13)16/h4-7,11H,3,8-10,16H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid?
3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid is sourced from PubChem (CID 114873529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).