2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid

C16H20N2O4S — CID 119243008

IUPAC2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CN2CSCC2=O)C(=O)O)c1
InChIInChI=1S/C16H20N2O4S/c1-11-3-2-4-12(5-11)6-13(16(21)22)7-17-14(19)8-18-10-23-9-15(18)20/h2-5,13H,6-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyJLAXZBRTXQCCPZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.89
Rot. Bonds7

About 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid (PubChem CID 119243008) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
PubChem CID119243008
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CN2CSCC2=O)C(=O)O)c1
InChIInChI=1S/C16H20N2O4S/c1-11-3-2-4-12(5-11)6-13(16(21)22)7-17-14(19)8-18-10-23-9-15(18)20/h2-5,13H,6-10H2,1H3,(H,17,19)(H,21,22)
InChIKeyJLAXZBRTXQCCPZ-UHFFFAOYSA-N
XLogP0.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]butanoic acid
CID 65217866
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
(2R)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoic acid
CID 103804375
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-phenylpropanoic acid
CID 62884019
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243018
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid (CID 119243008) is 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid is Cc1cccc(CC(CNC(=O)CN2CSCC2=O)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The InChIKey is JLAXZBRTXQCCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-3-2-4-12(5-11)6-13(16(21)22)7-17-14(19)8-18-10-23-9-15(18)20/h2-5,13H,6-10H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid has a molecular weight of 336.41 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119243008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).