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

C13H15N3O3 — CID 64897049

IUPAC3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O3/c1-8(10-4-2-9(7-14)3-5-10)16-13(19)11(15)6-12(17)18/h2-5,8,11H,6,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyGTCFUDWBDVKYRF-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.54
Rot. Bonds5

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

3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 64897049) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
PubChem CID64897049
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15N3O3/c1-8(10-4-2-9(7-14)3-5-10)16-13(19)11(15)6-12(17)18/h2-5,8,11H,6,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyGTCFUDWBDVKYRF-UHFFFAOYSA-N
XLogP0.54
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896081
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62932844
benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55938735
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid (CID 64897049) is 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is GTCFUDWBDVKYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(10-4-2-9(7-14)3-5-10)16-13(19)11(15)6-12(17)18/h2-5,8,11H,6,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(4-cyanophenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64897049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).