3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C11H18N2O3S — CID 112746829

IUPAC3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)/C=C/CN
InChIInChI=1S/C11H18N2O3S/c1-7(2)10-13(9(14)4-3-5-12)8(6-17-10)11(15)16/h3-4,7-8,10H,5-6,12H2,1-2H3,(H,15,16)/b4-3+
InChIKeyVHISJBRPYKJHNP-ONEGZZNKSA-N
MW258.34 g/mol
LogP0.51
Rot. Bonds4

About 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 112746829) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID112746829
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)/C=C/CN
InChIInChI=1S/C11H18N2O3S/c1-7(2)10-13(9(14)4-3-5-12)8(6-17-10)11(15)16/h3-4,7-8,10H,5-6,12H2,1-2H3,(H,15,16)/b4-3+
InChIKeyVHISJBRPYKJHNP-ONEGZZNKSA-N
XLogP0.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-2,2-dimethylpropanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 113307662
3-methoxycarbonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781303
3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55236303
3-[2-(2-aminoethoxy)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 79479655
3-[2-(1-aminocyclopentyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 64677874
2-propan-2-yl-3-[propan-2-yl(propyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781596
3-[cyclopropylmethyl(propyl)carbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779873
3-[4-(methylamino)butanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55235899
3-(cyclopropylmethylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63792580
3-(1-oxo-1,4-thiazinane-4-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781851
3-(2-ethylpyrrolidine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780737
3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780792

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 112746829) is 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)/C=C/CN.
What is the InChIKey of 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VHISJBRPYKJHNP-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7(2)10-13(9(14)4-3-5-12)8(6-17-10)11(15)16/h3-4,7-8,10H,5-6,12H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-aminobut-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 112746829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).