(2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid

C22H24FN3O4 — CID 54225954

IUPAC(2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCN(C(=O)[C@@H]1CCCN1)[C@@H](Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C22H24FN3O4/c1-26(21(28)18-3-2-12-24-18)19(22(29)30)13-14-4-10-17(11-5-14)25-20(27)15-6-8-16(23)9-7-15/h4-11,18-19,24H,2-3,12-13H2,1H3,(H,25,27)(H,29,30)/t18-,19-/m0/s1
InChIKeyQFWHWSYMNGVFIR-OALUTQOASA-N
MW413.45 g/mol
LogP2.28
Rot. Bonds7

About (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 54225954) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID54225954
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCN(C(=O)[C@@H]1CCCN1)[C@@H](Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C22H24FN3O4/c1-26(21(28)18-3-2-12-24-18)19(22(29)30)13-14-4-10-17(11-5-14)25-20(27)15-6-8-16(23)9-7-15/h4-11,18-19,24H,2-3,12-13H2,1H3,(H,25,27)(H,29,30)/t18-,19-/m0/s1
InChIKeyQFWHWSYMNGVFIR-OALUTQOASA-N
XLogP2.28
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Benazeprilat
CID 5463984
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-fluorophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 3073462
(2S)-1-[(2S)-2-[[(S)-[(2S)-1-(4-aminobenzoyl)pyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 137652126
(2S)-Cyclohexyl({[4-fluoro-2-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)phenyl]carbonyl}amino)ethanoic acid
CID 25218530
1,3-Dihydro-alpha-(3-((4-methylphenyl)amino)-3-oxopropyl)-1,3-dioxo-2H-isoindole-2-acetic acid
CID 653406
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
N-(4-(Methylamino)-benzoyl)-L-glutamic acid
CID 283555
Phenylalanine derived inhibitor, 11
CID 23647702
(+/-)-2-(2-Cinnamamidobenzamido)-3-phenylpropanoic acid
CID 11200806
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2-methyl-5-nitro-benzoylamino)-phenyl]-propionic acid
CID 10256855
(2S)-3-[4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44351873
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]propanoic acid
CID 44351874

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid (CID 54225954) is (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid is CN(C(=O)[C@@H]1CCCN1)[C@@H](Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is QFWHWSYMNGVFIR-OALUTQOASA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-26(21(28)18-3-2-12-24-18)19(22(29)30)13-14-4-10-17(11-5-14)25-20(27)15-6-8-16(23)9-7-15/h4-11,18-19,24H,2-3,12-13H2,1H3,(H,25,27)(H,29,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 413.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 54225954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).