3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid

C27H27FN4O4 — CID 23988049

IUPAC3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESNc1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C27H27FN4O4/c28-21-9-6-18(7-10-21)23(17-25(33)34)30-26(35)20-8-11-24(22(29)16-20)31-12-14-32(15-13-31)27(36)19-4-2-1-3-5-19/h1-11,16,23H,12-15,17,29H2,(H,30,35)(H,33,34)
InChIKeyGCTNZHVAHZMSEK-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.32
Rot. Bonds7

About 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23988049) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23988049
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESNc1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C27H27FN4O4/c28-21-9-6-18(7-10-21)23(17-25(33)34)30-26(35)20-8-11-24(22(29)16-20)31-12-14-32(15-13-31)27(36)19-4-2-1-3-5-19/h1-11,16,23H,12-15,17,29H2,(H,30,35)(H,33,34)
InChIKeyGCTNZHVAHZMSEK-UHFFFAOYSA-N
XLogP3.32
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23733763
3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23818823
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23991104
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[[3-amino-4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23961868
3-[[3-amino-4-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23738786
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
3-[[3-[(4-cyanobenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23819070
[3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-phenylmethanone
CID 1152760
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23881833
(3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97192648

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23988049) is 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is Nc1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)ccc1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is GCTNZHVAHZMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c28-21-9-6-18(7-10-21)23(17-25(33)34)30-26(35)20-8-11-24(22(29)16-20)31-12-14-32(15-13-31)27(36)19-4-2-1-3-5-19/h1-11,16,23H,12-15,17,29H2,(H,30,35)(H,33,34).
What are the key properties of 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 490.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-4-(4-benzoylpiperazin-1-yl)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23988049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).