(2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C20H21F2N3O5S — CID 54461847

IUPAC(2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESN[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)N(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C20H21F2N3O5S/c21-13-6-4-12(5-7-13)8-17(20(27)28)24-19(26)18-10-15(23)11-25(18)31(29,30)16-3-1-2-14(22)9-16/h1-7,9,15,17-18H,8,10-11,23H2,(H,24,26)(H,27,28)/t15-,17+,18+/m1/s1
InChIKeyXCDONFFQEGKSGI-NJAFHUGGSA-N
MW453.47 g/mol
LogP0.87
Rot. Bonds7

About (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 54461847) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID54461847
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Name(2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESN[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)N(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C20H21F2N3O5S/c21-13-6-4-12(5-7-13)8-17(20(27)28)24-19(26)18-10-15(23)11-25(18)31(29,30)16-3-1-2-14(22)9-16/h1-7,9,15,17-18H,8,10-11,23H2,(H,24,26)(H,27,28)/t15-,17+,18+/m1/s1
InChIKeyXCDONFFQEGKSGI-NJAFHUGGSA-N
XLogP0.87
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 21
CID 23634656
(S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
CID 9847562
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-fluoro-phenyl)-propionic acid
CID 9913409
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(4-fluoro-phenyl)-propionic acid
CID 10117970
(S)-3-(2-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid
CID 20793886
(S)-3-(4-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid
CID 20793891
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10413082
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(3-fluoro-phenyl)-propionic acid
CID 44372263
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(3,4-difluoro-phenyl)-propionic acid
CID 44372264

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 54461847) is (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is N[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)N(S(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is XCDONFFQEGKSGI-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c21-13-6-4-12(5-7-13)8-17(20(27)28)24-19(26)18-10-15(23)11-25(18)31(29,30)16-3-1-2-14(22)9-16/h1-7,9,15,17-18H,8,10-11,23H2,(H,24,26)(H,27,28)/t15-,17+,18+/m1/s1.
What are the key properties of (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 453.47 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 54461847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).