3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid

C21H22F2N2O5S — CID 20793946

IUPAC3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC[C@@]1(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O5S/c1-21(10-3-11-25(21)31(29,30)17-5-2-4-16(23)13-17)20(28)24-18(19(26)27)12-14-6-8-15(22)9-7-14/h2,4-9,13,18H,3,10-12H2,1H3,(H,24,28)(H,26,27)/t18?,21-/m0/s1
InChIKeyKRNMSWGFAWOVBD-ZYZRXSCRSA-N
MW452.48 g/mol
LogP2.32
Rot. Bonds7

About 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid

3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20793946) has the molecular formula C21H22F2N2O5S and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20793946
Molecular FormulaC21H22F2N2O5S
Molecular Weight452.48 g/mol
Exact Mass452.12
IUPAC Name3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC[C@@]1(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O5S/c1-21(10-3-11-25(21)31(29,30)17-5-2-4-16(23)13-17)20(28)24-18(19(26)27)12-14-6-8-15(22)9-7-14/h2,4-9,13,18H,3,10-12H2,1H3,(H,24,28)(H,26,27)/t18?,21-/m0/s1
InChIKeyKRNMSWGFAWOVBD-ZYZRXSCRSA-N
XLogP2.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
CID 20793924
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
CID 54084680
3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20687472
3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793967
2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687462
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
CID 20793865
(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 139892533
3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793853
2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 66750767
1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 81258397

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20793946) is 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid is C[C@@]1(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is KRNMSWGFAWOVBD-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H22F2N2O5S/c1-21(10-3-11-25(21)31(29,30)17-5-2-4-16(23)13-17)20(28)24-18(19(26)27)12-14-6-8-15(22)9-7-14/h2,4-9,13,18H,3,10-12H2,1H3,(H,24,28)(H,26,27)/t18?,21-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid?
3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 452.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20793946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).