3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid

C13H18N2O4 — CID 18330162

IUPAC3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CCNC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)6-7-15-13(18)11(14)8-12(16)17/h2-5,11H,6-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyVINOVBJBBIVVOJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.16
Rot. Bonds7

About 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid

3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 18330162) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID18330162
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CCNC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)6-7-15-13(18)11(14)8-12(16)17/h2-5,11H,6-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyVINOVBJBBIVVOJ-UHFFFAOYSA-N
XLogP0.16
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 43649353
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
(2S)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methylpentanamide
CID 22690831
3-amino-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119673161
3-amino-N-[2-(4-methoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948729
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116536584
3-amino-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115181300
2-amino-N-[2-(4-methoxyphenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120782919

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid (CID 18330162) is 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid is COc1ccc(CCNC(=O)C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is VINOVBJBBIVVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)6-7-15-13(18)11(14)8-12(16)17/h2-5,11H,6-8,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18330162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).