(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid

C22H26FN3O3 — CID 119367437

IUPAC(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
SMILESCC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3/c1-16(21(27)24-20(22(28)29)15-17-5-3-2-4-6-17)25-11-13-26(14-12-25)19-9-7-18(23)8-10-19/h2-10,16,20H,11-15H2,1H3,(H,24,27)(H,28,29)/t16?,20-/m1/s1
InChIKeyTZTAMUBFTPPQJT-OTOKDRCRSA-N
MW399.47 g/mol
LogP2.15
Rot. Bonds7

About (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid

(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid (PubChem CID 119367437) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
PubChem CID119367437
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
SMILESCC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3/c1-16(21(27)24-20(22(28)29)15-17-5-3-2-4-6-17)25-11-13-26(14-12-25)19-9-7-18(23)8-10-19/h2-10,16,20H,11-15H2,1H3,(H,24,27)(H,28,29)/t16?,20-/m1/s1
InChIKeyTZTAMUBFTPPQJT-OTOKDRCRSA-N
XLogP2.15
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid
CID 120615005
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 40792883
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-2-phenylacetic acid
CID 154743598
N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 78698233
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 8688217
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 134038219
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46673136
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608
N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 134038231
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17496772
(2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40940116

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid (CID 119367437) is (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid is CC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is TZTAMUBFTPPQJT-OTOKDRCRSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-16(21(27)24-20(22(28)29)15-17-5-3-2-4-6-17)25-11-13-26(14-12-25)19-9-7-18(23)8-10-19/h2-10,16,20H,11-15H2,1H3,(H,24,27)(H,28,29)/t16?,20-/m1/s1.
What are the key properties of (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid?
(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).