(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid

C20H18F2N2O3 — CID 68899175

IUPAC(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C20H18F2N2O3/c21-14-6-7-16(22)15(9-14)13-8-18(12-4-2-1-3-5-12)24(11-13)20(27)17(23)10-19(25)26/h1-9,17-18H,10-11,23H2,(H,25,26)/t17-,18?/m0/s1
InChIKeyPGIZPGWEQHHEAN-ZENAZSQFSA-N
MW372.37 g/mol
LogP2.73
Rot. Bonds5

About (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid (PubChem CID 68899175) has the molecular formula C20H18F2N2O3 and a molecular weight of 372.37 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
PubChem CID68899175
Molecular FormulaC20H18F2N2O3
Molecular Weight372.37 g/mol
Exact Mass372.13
IUPAC Name(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C20H18F2N2O3/c21-14-6-7-16(22)15(9-14)13-8-18(12-4-2-1-3-5-12)24(11-13)20(27)17(23)10-19(25)26/h1-9,17-18H,10-11,23H2,(H,25,26)/t17-,18?/m0/s1
InChIKeyPGIZPGWEQHHEAN-ZENAZSQFSA-N
XLogP2.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
CID 91593238
(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one
CID 58641438
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]acetic acid
CID 68897900
[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68897748
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975
N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide
CID 87615663
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid
CID 68898522
2-[[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(1-hydroxyethyl)amino]acetamide
CID 68899390
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 58641376
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid (CID 68899175) is (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid?
The InChIKey is PGIZPGWEQHHEAN-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H18F2N2O3/c21-14-6-7-16(22)15(9-14)13-8-18(12-4-2-1-3-5-12)24(11-13)20(27)17(23)10-19(25)26/h1-9,17-18H,10-11,23H2,(H,25,26)/t17-,18?/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid?
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid has a molecular weight of 372.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 68899175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).