(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid

C21H24N2O3 — CID 122120956

IUPAC(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)Nc1ccccc1-c1ccccc1)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C21H24N2O3/c1-14-12-23(13-18(14)21(25)26)15(2)20(24)22-19-11-7-6-10-17(19)16-8-4-3-5-9-16/h3-11,14-15,18H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t14-,15?,18-/m1/s1
InChIKeyFPBKJPNJRHBZCX-KZXIYFNPSA-N
MW352.43 g/mol
LogP3.33
Rot. Bonds5

About (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122120956) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122120956
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)Nc1ccccc1-c1ccccc1)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C21H24N2O3/c1-14-12-23(13-18(14)21(25)26)15(2)20(24)22-19-11-7-6-10-17(19)16-8-4-3-5-9-16/h3-11,14-15,18H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t14-,15?,18-/m1/s1
InChIKeyFPBKJPNJRHBZCX-KZXIYFNPSA-N
XLogP3.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(2-phenylphenyl)propanamide
CID 18078428
oxalic acid;N-(2-phenylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 171668760
(2R)-2-morpholin-4-yl-N-(2-phenylphenyl)propanamide
CID 1429478
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 16546107
N-(2-phenylphenyl)-2-(1,4-thiazepan-4-yl)propanamide
CID 42962435
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 17393805
(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680739
[1-acetyloxy-2-oxo-2-(2-phenylanilino)ethyl] acetate
CID 11500814
(2S)-2-acetamido-N-(2-phenylphenyl)propanamide
CID 95234854
(2R)-2-(4-benzylsulfonylpiperazin-1-yl)-N-(2-phenylphenyl)propanamide
CID 25372783
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-phenylphenyl)propanamide
CID 55845746
(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953830

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid (CID 122120956) is (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid is CC(C(=O)Nc1ccccc1-c1ccccc1)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is FPBKJPNJRHBZCX-KZXIYFNPSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-12-23(13-18(14)21(25)26)15(2)20(24)22-19-11-7-6-10-17(19)16-8-4-3-5-9-16/h3-11,14-15,18H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t14-,15?,18-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).