(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid

C17H22N2O4 — CID 97324448

IUPAC(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCc1cccc(N2C[C@@H](C(=O)N[C@H](C)CC(=O)O)CC2=O)c1C
InChIInChI=1S/C17H22N2O4/c1-10-5-4-6-14(12(10)3)19-9-13(8-15(19)20)17(23)18-11(2)7-16(21)22/h4-6,11,13H,7-9H2,1-3H3,(H,18,23)(H,21,22)/t11-,13+/m1/s1
InChIKeyBJLOAAABTKRGNR-YPMHNXCESA-N
MW318.37 g/mol
LogP1.64
Rot. Bonds5

About (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid

(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 97324448) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID97324448
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCc1cccc(N2C[C@@H](C(=O)N[C@H](C)CC(=O)O)CC2=O)c1C
InChIInChI=1S/C17H22N2O4/c1-10-5-4-6-14(12(10)3)19-9-13(8-15(19)20)17(23)18-11(2)7-16(21)22/h4-6,11,13H,7-9H2,1-3H3,(H,18,23)(H,21,22)/t11-,13+/m1/s1
InChIKeyBJLOAAABTKRGNR-YPMHNXCESA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 35509762
(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238624
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
(3R)-N-[(2R)-butan-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9350964
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(3R)-N-[(2S)-butan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124750296
N-(3-aminobutyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119498292
2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218549
1-(2,3-dimethylphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 42997194
(3S)-1-(2,3-dimethylphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 26882760
7-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
CID 119227650
1-(2,3-dimethylphenyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 136521459

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid (CID 97324448) is (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid is Cc1cccc(N2C[C@@H](C(=O)N[C@H](C)CC(=O)O)CC2=O)c1C.
What is the InChIKey of (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is BJLOAAABTKRGNR-YPMHNXCESA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-5-4-6-14(12(10)3)19-9-13(8-15(19)20)17(23)18-11(2)7-16(21)22/h4-6,11,13H,7-9H2,1-3H3,(H,18,23)(H,21,22)/t11-,13+/m1/s1.
What are the key properties of (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 97324448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).