2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid

C22H24N2O4 — CID 119242843

IUPAC2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc(N3CCCC3=O)cc2)C(=O)O)c1
InChIInChI=1S/C22H24N2O4/c1-15-4-2-5-16(12-15)13-18(22(27)28)14-23-21(26)17-7-9-19(10-8-17)24-11-3-6-20(24)25/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,23,26)(H,27,28)
InChIKeyILENMADXKFTVHZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.80
Rot. Bonds7

About 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid (PubChem CID 119242843) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
PubChem CID119242843
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc(N3CCCC3=O)cc2)C(=O)O)c1
InChIInChI=1S/C22H24N2O4/c1-15-4-2-5-16(12-15)13-18(22(27)28)14-23-21(26)17-7-9-19(10-8-17)24-11-3-6-20(24)25/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,23,26)(H,27,28)
InChIKeyILENMADXKFTVHZ-UHFFFAOYSA-N
XLogP2.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

4-methyl-2-[[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]methyl]pentanoic acid
CID 119252803
N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 38295305
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
(2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
CID 125152279
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
N-[2-(3-methylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24535918
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 55957158
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599
2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243250
N-[2-(dimethylamino)-2-phenylethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 4881454
N-[2-benzyl-3-(4-chloroanilino)-3-oxopropyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 10435661

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid (CID 119242843) is 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid is Cc1cccc(CC(CNC(=O)c2ccc(N3CCCC3=O)cc2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is ILENMADXKFTVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-4-2-5-16(12-15)13-18(22(27)28)14-23-21(26)17-7-9-19(10-8-17)24-11-3-6-20(24)25/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119242843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).