3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid

C13H18N2O3 — CID 82326759

IUPAC3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)CC(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-10-2-4-11(5-3-10)8-15(9-12(14)16)7-6-13(17)18/h2-5H,6-9H2,1H3,(H2,14,16)(H,17,18)
InChIKeyDPAULUYTTQJSKA-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.76
Rot. Bonds7

About 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid

3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid (PubChem CID 82326759) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
PubChem CID82326759
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)CC(N)=O)cc1
InChIInChI=1S/C13H18N2O3/c1-10-2-4-11(5-3-10)8-15(9-12(14)16)7-6-13(17)18/h2-5H,6-9H2,1H3,(H2,14,16)(H,17,18)
InChIKeyDPAULUYTTQJSKA-UHFFFAOYSA-N
XLogP0.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
ethyl 2-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]acetate
CID 47425316
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
2-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 54968853
3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82329113
3-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 62628056
2-[ethyl-[(4-hydroxyphenyl)methyl]amino]acetamide
CID 88657725
3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
CID 82330019
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
CID 63890364
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid (CID 82326759) is 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid is Cc1ccc(CN(CCC(=O)O)CC(N)=O)cc1.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is DPAULUYTTQJSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-2-4-11(5-3-10)8-15(9-12(14)16)7-6-13(17)18/h2-5H,6-9H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid?
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82326759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).