3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid

C21H23FN2O3 — CID 23645637

IUPAC3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid
SMILESC[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23FN2O3/c1-13(19(23)20(25)24-10-9-18(22)12-24)14-5-7-15(8-6-14)16-3-2-4-17(11-16)21(26)27/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,26,27)/t13-,18-,19-/m0/s1
InChIKeyQOHCKNSBKXAMAV-AGRHKRQWSA-N
MW370.42 g/mol
LogP3.05
Rot. Bonds5

About 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid

3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid (PubChem CID 23645637) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid
PubChem CID23645637
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid
SMILESC[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23FN2O3/c1-13(19(23)20(25)24-10-9-18(22)12-24)14-5-7-15(8-6-14)16-3-2-4-17(11-16)21(26)27/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,26,27)/t13-,18-,19-/m0/s1
InChIKeyQOHCKNSBKXAMAV-AGRHKRQWSA-N
XLogP3.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid (CID 23645637) is 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid is C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid?
The InChIKey is QOHCKNSBKXAMAV-AGRHKRQWSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-13(19(23)20(25)24-10-9-18(22)12-24)14-5-7-15(8-6-14)16-3-2-4-17(11-16)21(26)27/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,26,27)/t13-,18-,19-/m0/s1.
What are the key properties of 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid?
3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid has a molecular weight of 370.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 23645637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).