3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid

C29H28FN3O3 — CID 151684128

IUPAC3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)Nc1cc(CNNc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C29H28FN3O3/c1-19(23-14-15-26(30)25-10-6-5-9-24(23)25)29(36)32-27-17-20(11-12-21(27)13-16-28(34)35)18-31-33-22-7-3-2-4-8-22/h2-12,14-15,17,19,31,33H,13,16,18H2,1H3,(H,32,36)(H,34,35)
InChIKeyRBDZHXSRKLGTOQ-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.86
Rot. Bonds10

About 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid

3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid (PubChem CID 151684128) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid
PubChem CID151684128
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)Nc1cc(CNNc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C29H28FN3O3/c1-19(23-14-15-26(30)25-10-6-5-9-24(23)25)29(36)32-27-17-20(11-12-21(27)13-16-28(34)35)18-31-33-22-7-3-2-4-8-22/h2-12,14-15,17,19,31,33H,13,16,18H2,1H3,(H,32,36)(H,34,35)
InChIKeyRBDZHXSRKLGTOQ-UHFFFAOYSA-N
XLogP5.86
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid
CID 174458867
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23016966
4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23017572
3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid
CID 97234530
ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
1-[[4-(bromomethyl)-3-fluorophenyl]methyl]-2-phenylhydrazine
CID 169387081
N-[2-butyl-5-(phenylmethoxymethyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142214275
3-chloro-4-fluoro-N-[[3-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]benzamide
CID 141063781
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
3-(2-fluorophenyl)propanoic acid
CID 2063866

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid (CID 151684128) is 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid is CC(C(=O)Nc1cc(CNNc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c2ccccc12.
What is the InChIKey of 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid?
The InChIKey is RBDZHXSRKLGTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19(23-14-15-26(30)25-10-6-5-9-24(23)25)29(36)32-27-17-20(11-12-21(27)13-16-28(34)35)18-31-33-22-7-3-2-4-8-22/h2-12,14-15,17,19,31,33H,13,16,18H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid?
3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid has a molecular weight of 485.56 g/mol, XLogP of 5.86, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]-4-[(2-phenylhydrazinyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 151684128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).