(2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid

C22H24N2O7 — CID 68658186

IUPAC(2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C1
InChIInChI=1S/C22H24N2O7/c23-21(30)22(14-7-3-1-4-8-14,15-9-5-2-6-10-15)16-11-12-24(13-16)31-18(20(28)29)17(25)19(26)27/h1-10,16-18,25H,11-13H2,(H2,23,30)(H,26,27)(H,28,29)/t16-,17-,18-/m1/s1
InChIKeyUWCIEWIDIVFTNU-KZNAEPCWSA-N
MW428.44 g/mol
LogP0.61
Rot. Bonds9

About (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid

(2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid (PubChem CID 68658186) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid
PubChem CID68658186
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name(2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C1
InChIInChI=1S/C22H24N2O7/c23-21(30)22(14-7-3-1-4-8-14,15-9-5-2-6-10-15)16-11-12-24(13-16)31-18(20(28)29)17(25)19(26)27/h1-10,16-18,25H,11-13H2,(H2,23,30)(H,26,27)(H,28,29)/t16-,17-,18-/m1/s1
InChIKeyUWCIEWIDIVFTNU-KZNAEPCWSA-N
XLogP0.61
TPSA150.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid?
The IUPAC name of (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid (CID 68658186) is (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid?
The canonical SMILES for (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid is NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C1.
What is the InChIKey of (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid?
The InChIKey is UWCIEWIDIVFTNU-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H24N2O7/c23-21(30)22(14-7-3-1-4-8-14,15-9-5-2-6-10-15)16-11-12-24(13-16)31-18(20(28)29)17(25)19(26)27/h1-10,16-18,25H,11-13H2,(H2,23,30)(H,26,27)(H,28,29)/t16-,17-,18-/m1/s1.
What are the key properties of (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid?
(2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid has a molecular weight of 428.44 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 68658186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).