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

C9H14N2O4S — CID 80539296

IUPAC2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)C1CSC(=O)N1)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-5(8(13)14)2-3-10-7(12)6-4-16-9(15)11-6/h5-6H,2-4H2,1H3,(H,10,12)(H,11,15)(H,13,14)
InChIKeyHPRANZIDINUUOX-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.04
Rot. Bonds5

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

2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid (PubChem CID 80539296) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
PubChem CID80539296
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)C1CSC(=O)N1)C(=O)O
InChIInChI=1S/C9H14N2O4S/c1-5(8(13)14)2-3-10-7(12)6-4-16-9(15)11-6/h5-6H,2-4H2,1H3,(H,10,12)(H,11,15)(H,13,14)
InChIKeyHPRANZIDINUUOX-UHFFFAOYSA-N
XLogP0.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic 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

N-(3-aminobutyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 63253701
2-methyl-4-(1,3-thiazolidine-4-carbonylamino)butanoic acid
CID 80539990
4,4-dimethyl-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]hexanoic acid
CID 65284544
N-(cyclopropylmethyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 130977762
N-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 65109815
N-(2-azidoethyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 61342320
2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide
CID 115668999
4-(cyclobutanecarbonylamino)-2-methylbutanoic acid
CID 80538268
ethyl 2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 60817082
2-oxo-N-(2-piperidin-4-yloxyethyl)-1,3-thiazolidine-4-carboxamide
CID 55250991
4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid
CID 80539751
N-[(2S)-1-hydroxybutan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 104981103

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid (CID 80539296) is 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid is CC(CCNC(=O)C1CSC(=O)N1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The InChIKey is HPRANZIDINUUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-5(8(13)14)2-3-10-7(12)6-4-16-9(15)11-6/h5-6H,2-4H2,1H3,(H,10,12)(H,11,15)(H,13,14).
What are the key properties of 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 80539296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).