3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid

C22H27N3O4 — CID 24991344

IUPAC3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)C(=O)N1CCNCC1
InChIInChI=1S/C22H27N3O4/c23-20(22(28)25-13-11-24-12-14-25)15-17-3-8-19(9-4-17)29-18-6-1-16(2-7-18)5-10-21(26)27/h1-4,6-9,20,24H,5,10-15,23H2,(H,26,27)
InChIKeyBECRDBKAVHPCST-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.80
Rot. Bonds8

About 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid

3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid (PubChem CID 24991344) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid
PubChem CID24991344
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)C(=O)N1CCNCC1
InChIInChI=1S/C22H27N3O4/c23-20(22(28)25-13-11-24-12-14-25)15-17-3-8-19(9-4-17)29-18-6-1-16(2-7-18)5-10-21(26)27/h1-4,6-9,20,24H,5,10-15,23H2,(H,26,27)
InChIKeyBECRDBKAVHPCST-UHFFFAOYSA-N
XLogP1.80
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-[2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenoxy]phenyl]propanamide
CID 24991348
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 174618701
4-[4-(2-amino-3-morpholin-4-yl-3-oxopropyl)phenoxy]benzamide
CID 25007040
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
3-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 95477399
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
2-[4-(2-hydroxyethyl)phenoxy]-1-piperazin-1-ylpropan-1-one
CID 107708897
3-(3-phenoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83951681
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid (CID 24991344) is 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid is NC(Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)C(=O)N1CCNCC1.
What is the InChIKey of 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid?
The InChIKey is BECRDBKAVHPCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c23-20(22(28)25-13-11-24-12-14-25)15-17-3-8-19(9-4-17)29-18-6-1-16(2-7-18)5-10-21(26)27/h1-4,6-9,20,24H,5,10-15,23H2,(H,26,27).
What are the key properties of 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid?
3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid has a molecular weight of 397.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 24991344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).