3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid

C13H18N2O3 — CID 115341393

IUPAC3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-15(8-7-13(17)18)12(16)6-5-10-3-2-4-11(14)9-10/h2-4,9H,5-8,14H2,1H3,(H,17,18)
InChIKeyWAHPNHRDSARZDM-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.13
Rot. Bonds6

About 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid

3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid (PubChem CID 115341393) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
PubChem CID115341393
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-15(8-7-13(17)18)12(16)6-5-10-3-2-4-11(14)9-10/h2-4,9H,5-8,14H2,1H3,(H,17,18)
InChIKeyWAHPNHRDSARZDM-UHFFFAOYSA-N
XLogP1.13
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.13
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-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
3-(3-aminophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43309212
3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 61411542
3-(3-aminophenyl)-N-methyl-N-(2-methylbutyl)propanamide
CID 43308993
2-(3-aminophenyl)-N-methyl-N-(2-phenylethyl)acetamide
CID 62499017
3-(3-aminophenyl)-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 80704733
3-(3-aminophenyl)-N-[(2-fluorophenyl)methyl]-N-methylpropanamide
CID 61413671
3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
CID 107273041
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid
CID 65349923

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid (CID 115341393) is 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCc1cccc(N)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid?
The InChIKey is WAHPNHRDSARZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(8-7-13(17)18)12(16)6-5-10-3-2-4-11(14)9-10/h2-4,9H,5-8,14H2,1H3,(H,17,18).
What are the key properties of 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid?
3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 115341393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).