2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid

C20H22F2N2O3 — CID 20028

IUPAC2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(N(CCF)CCF)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C20H22F2N2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27)
InChIKeyFFOGPIIAKXVFCM-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.86
Rot. Bonds10

About 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid

2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid (PubChem CID 20028) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid
PubChem CID20028
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(N(CCF)CCF)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C20H22F2N2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27)
InChIKeyFFOGPIIAKXVFCM-UHFFFAOYSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Benazeprilat
CID 5463984
Benzoyl-L-phenylalanine
CID 97370
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-fluorophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 3073462
N-Benzoyl-DL-phenylalanine
CID 273362
3-[4-(Benzylamino)phenyl]propanoic acid
CID 23346507
(2S)-Cyclohexyl({[4-fluoro-2-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)phenyl]carbonyl}amino)ethanoic acid
CID 25218530
(2S)-cyclohexyl({[2-({[(4-ethyl-2,6-dimethylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)ethanoic acid
CID 25218531
(2S)-cyclohexyl({[2-({[(2,6-dimethyl-4-propylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)ethanoic acid
CID 25218532
(2S)-({[2-({[(4-butyl-2,6-dimethylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)(cyclohexyl)ethanoic acid
CID 25218534
3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-isopropoxycarbonylamino-propionic acid
CID 20667015
2-tert-Butoxycarbonylamino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 21191399
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid (CID 20028) is 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid is O=C(NC(Cc1ccc(N(CCF)CCF)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid?
The InChIKey is FFOGPIIAKXVFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27).
What are the key properties of 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid?
2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid has a molecular weight of 376.40 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).