3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid

C13H18N2O3 — CID 107273041

IUPAC3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1ccccc1N
InChIInChI=1S/C13H18N2O3/c1-15(9-8-13(17)18)12(16)7-6-10-4-2-3-5-11(10)14/h2-5H,6-9,14H2,1H3,(H,17,18)
InChIKeyLTNVNTAQBHWAEE-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.13
Rot. Bonds6

About 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid

3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid (PubChem CID 107273041) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
PubChem CID107273041
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1ccccc1N
InChIInChI=1S/C13H18N2O3/c1-15(9-8-13(17)18)12(16)7-6-10-4-2-3-5-11(10)14/h2-5H,6-9,14H2,1H3,(H,17,18)
InChIKeyLTNVNTAQBHWAEE-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-(2-aminophenyl)-N-(2-ethoxyethyl)-N-methylpropanamide
CID 81061981
3-(2-aminophenyl)-N-methyl-N-(3-phenoxypropyl)propanamide
CID 120609279
3-(2-aminophenyl)-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 28713762
3-(2-aminophenyl)-N-methyl-N-pent-4-enylpropanamide
CID 107273406
3-(2-aminophenyl)-N-methyl-N-(2-propan-2-yloxyethyl)propanamide
CID 81062073
3-(2-aminophenyl)-N-methyl-N-(2-methylpropyl)propanamide
CID 43309262
3-(2-aminophenyl)-N-methyl-N-phenylpropanamide
CID 28713868
3-(2-aminophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43309211
3-(2-aminophenyl)-N-hept-6-enyl-N-methylpropanamide
CID 120610953
3-(2-aminophenyl)-N-(cyclopropylmethyl)-N-methylpropanamide
CID 54883935
3-(2-aminophenyl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
CID 120608378
3-(2-aminophenyl)-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 107272887

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid (CID 107273041) is 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCc1ccccc1N.
What is the InChIKey of 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid?
The InChIKey is LTNVNTAQBHWAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(9-8-13(17)18)12(16)7-6-10-4-2-3-5-11(10)14/h2-5H,6-9,14H2,1H3,(H,17,18).
What are the key properties of 3-[3-(2-aminophenyl)propanoyl-methylamino]propanoic acid?
3-[3-(2-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-(2-aminophenyl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 107273041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).