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

C16H20N2O4 — CID 119238624

IUPAC(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCc1cccc(N2CC(C(=O)N[C@@H](C)C(=O)O)CC2=O)c1C
InChIInChI=1S/C16H20N2O4/c1-9-5-4-6-13(10(9)2)18-8-12(7-14(18)19)15(20)17-11(3)16(21)22/h4-6,11-12H,7-8H2,1-3H3,(H,17,20)(H,21,22)/t11-,12?/m0/s1
InChIKeyNERZJSDAFBPMQD-PXYINDEMSA-N
MW304.35 g/mol
LogP1.25
Rot. Bonds4

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

(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119238624) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119238624
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCc1cccc(N2CC(C(=O)N[C@@H](C)C(=O)O)CC2=O)c1C
InChIInChI=1S/C16H20N2O4/c1-9-5-4-6-13(10(9)2)18-8-12(7-14(18)19)15(20)17-11(3)16(21)22/h4-6,11-12H,7-8H2,1-3H3,(H,17,20)(H,21,22)/t11-,12?/m0/s1
InChIKeyNERZJSDAFBPMQD-PXYINDEMSA-N
XLogP1.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 97324448
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 35509762
2-[[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119224981
1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 56533167
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
1-(2,3-dimethylphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 42997194
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
(3S)-1-(2,3-dimethylphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 26882760
N-(3-aminobutyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119498292
1-(2,3-dimethylphenyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 136521459
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119209621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 119238624) is (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is Cc1cccc(N2CC(C(=O)N[C@@H](C)C(=O)O)CC2=O)c1C.
What is the InChIKey of (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is NERZJSDAFBPMQD-PXYINDEMSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-9-5-4-6-13(10(9)2)18-8-12(7-14(18)19)15(20)17-11(3)16(21)22/h4-6,11-12H,7-8H2,1-3H3,(H,17,20)(H,21,22)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119238624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).