2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid

C14H16N2O4S — CID 80549468

IUPAC2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)C2CSC(=O)N2)cc1
InChIInChI=1S/C14H16N2O4S/c1-14(2,12(18)19)8-3-5-9(6-4-8)15-11(17)10-7-21-13(20)16-10/h3-6,10H,7H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyOEIQLMQULUWWCO-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.81
Rot. Bonds4

About 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid

2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 80549468) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID80549468
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)C2CSC(=O)N2)cc1
InChIInChI=1S/C14H16N2O4S/c1-14(2,12(18)19)8-3-5-9(6-4-8)15-11(17)10-7-21-13(20)16-10/h3-6,10H,7H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyOEIQLMQULUWWCO-UHFFFAOYSA-N
XLogP1.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 63334680
2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80554661
2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547
2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 61398506
2-methyl-2-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]propanoic acid
CID 102779763
N-(4-bromo-3-fluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 65429945
N-(3-amino-4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43599815
2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80549745
2-[3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]acetic acid
CID 65346582
N-(3,5-dichloro-4-hydroxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 82885183
2-[4-[(2-cyclopropylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554847
2-oxo-N-(1,2,3,4-tetrahydroquinolin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 63283396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid (CID 80549468) is 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)C2CSC(=O)N2)cc1.
What is the InChIKey of 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is OEIQLMQULUWWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(2,12(18)19)8-3-5-9(6-4-8)15-11(17)10-7-21-13(20)16-10/h3-6,10H,7H2,1-2H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid?
2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 80549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).