3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid

C14H20N2O3 — CID 64896081

IUPAC3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCc1ccc(C(C)NC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-3-10-4-6-11(7-5-10)9(2)16-14(19)12(15)8-13(17)18/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyKINMXWJICFHWAU-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.23
Rot. Bonds6

About 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid

3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 64896081) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID64896081
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCc1ccc(C(C)NC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-3-10-4-6-11(7-5-10)9(2)16-14(19)12(15)8-13(17)18/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyKINMXWJICFHWAU-UHFFFAOYSA-N
XLogP1.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[1-(4-ethylphenyl)ethyl]-3-methoxypropanamide
CID 81083669
2-amino-N-[1-(4-ethylphenyl)ethyl]hexanamide
CID 54928586
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
CID 64897049
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
(2R)-2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928673
2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 76887263
3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid
CID 55049684
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanediamide
CID 60848149
(2R)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]pentanamide
CID 103793979

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid (CID 64896081) is 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid is CCc1ccc(C(C)NC(=O)C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is KINMXWJICFHWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-10-4-6-11(7-5-10)9(2)16-14(19)12(15)8-13(17)18/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).