2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid

C19H22N4O3 — CID 70110345

IUPAC2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid
SMILESNC(CC(=O)c1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)O
InChIInChI=1S/C19H22N4O3/c20-17(19(25)26)13-18(24)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21-8-6-16/h1-8,17H,9-13,20H2,(H,25,26)
InChIKeyFIKYOOIUHMFESB-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.39
Rot. Bonds6

About 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid

2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid (PubChem CID 70110345) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid
PubChem CID70110345
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid
SMILESNC(CC(=O)c1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)O
InChIInChI=1S/C19H22N4O3/c20-17(19(25)26)13-18(24)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21-8-6-16/h1-8,17H,9-13,20H2,(H,25,26)
InChIKeyFIKYOOIUHMFESB-UHFFFAOYSA-N
XLogP1.39
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]acetic acid
CID 18918340
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
methyl 2-amino-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18918214
2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]phenyl]ethanethioic S-acid
CID 18918526
(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
4-(aminomethyl)-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 18536528
[4-(4-benzoylpiperazin-1-yl)phenyl]-pyridin-4-ylmethanone
CID 146590919

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid (CID 70110345) is 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid is NC(CC(=O)c1ccc(N2CCN(c3ccncc3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid?
The InChIKey is FIKYOOIUHMFESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c20-17(19(25)26)13-18(24)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21-8-6-16/h1-8,17H,9-13,20H2,(H,25,26).
What are the key properties of 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid?
2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 70110345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).