2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid

C9H14N2O4S — CID 43356379

IUPAC2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C9H14N2O4S/c1-10(6-8(13)14)7(12)2-3-11-4-5-16-9(11)15/h2-6H2,1H3,(H,13,14)
InChIKeyADRUDHPJHKEMLJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.09
Rot. Bonds5

About 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid

2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid (PubChem CID 43356379) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
PubChem CID43356379
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C9H14N2O4S/c1-10(6-8(13)14)7(12)2-3-11-4-5-16-9(11)15/h2-6H2,1H3,(H,13,14)
InChIKeyADRUDHPJHKEMLJ-UHFFFAOYSA-N
XLogP0.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[(2S)-2-acetylsulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13599153
(4R)-3-[(2R)-2-acetylsulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13599154
(2S)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-2-carboxylic acid
CID 93516962
2-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261466
3-(3-Mercapto-2-methylpropanoyl)-2-thiazolidinecarboxylic acid
CID 12915543
3-(2-Acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 13599152
2-Acetylsulfanyl-2-(2,5-dioxopyrrolidin-1-yl)acetic acid
CID 19966560
3-(2,2-Dimethylpropanoyl)-1,3-thiazolidine-2-carboxylic acid
CID 20499283
2,2-Dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 20648671
3-Propanoyl-1,3-thiazolidine-2-carboxylic acid
CID 20648923
3-(3-Acetylsulfanyl-2-methylpropanoyl)-1,3-thiazolidine-2-carboxylic acid
CID 21162286
2,4-Thiazolidinedicarboxylic acid, 3-acetyl-2-methyl-
CID 45122366

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid (CID 43356379) is 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid is CN(CC(=O)O)C(=O)CCN1CCSC1=O.
What is the InChIKey of 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The InChIKey is ADRUDHPJHKEMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-10(6-8(13)14)7(12)2-3-11-4-5-16-9(11)15/h2-6H2,1H3,(H,13,14).
What are the key properties of 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid has a molecular weight of 246.29 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 43356379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).