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

C20H21F2N3O5S — CID 54461846

IUPAC2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESN[C@@H]1CC(C(=O)NC(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-FAEJEUNOSA-N
MW453.47 g/mol
LogP0.87
Rot. Bonds7

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

2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 54461846) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID54461846
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Name2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESN[C@@H]1CC(C(=O)NC(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-FAEJEUNOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 54461846) is 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is N[C@@H]1CC(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)N(S(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is XCDONFFQEGKSGI-FAEJEUNOSA-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 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
2-[[(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 2-[[(4R)-4-amino-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 54461846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).