3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid

C14H20N2O3 — CID 115189464

IUPAC3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCCc1ccc(CN(C)C(=O)C(NC)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-4-10-5-7-11(8-6-10)9-16(3)13(17)12(15-2)14(18)19/h5-8,12,15H,4,9H2,1-3H3,(H,18,19)
InChIKeyNNUQFQHLENUGBF-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.88
Rot. Bonds6

About 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid

3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid (PubChem CID 115189464) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
PubChem CID115189464
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCCc1ccc(CN(C)C(=O)C(NC)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-4-10-5-7-11(8-6-10)9-16(3)13(17)12(15-2)14(18)19/h5-8,12,15H,4,9H2,1-3H3,(H,18,19)
InChIKeyNNUQFQHLENUGBF-UHFFFAOYSA-N
XLogP0.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463
3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189481
3-amino-N-[(4-ethylphenyl)methyl]-N,2-dimethyl-3-phenylpropanamide
CID 119681290
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
N-[(4-ethylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193695
(2S)-2-amino-N-[(4-ethylphenyl)methyl]-N-methyl-3-phenylpropanamide;hydrochloride
CID 119266895
N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 60630863
3-amino-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 115192722
N-[(4-ethylphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82126542
N-[(4-ethylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62735212
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
N-benzyl-N-methylacetamide;ethylbenzene;N-methyl-1-phenylmethanamine
CID 160808532

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid (CID 115189464) is 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid is CCc1ccc(CN(C)C(=O)C(NC)C(=O)O)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is NNUQFQHLENUGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-10-5-7-11(8-6-10)9-16(3)13(17)12(15-2)14(18)19/h5-8,12,15H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 115189464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).