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

C12H20N2O4S — CID 119359474

IUPAC(2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
SMILESCCC(=O)N1CSCC1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20N2O4S/c1-4-9(15)14-6-19-5-8(14)11(16)13-10(7(2)3)12(17)18/h7-8,10H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t8?,10-/m0/s1
InChIKeyPMMIBSOMFMVEQZ-HTLJXXAVSA-N
MW288.37 g/mol
LogP0.52
Rot. Bonds5

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

(2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid (PubChem CID 119359474) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
PubChem CID119359474
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
SMILESCCC(=O)N1CSCC1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20N2O4S/c1-4-9(15)14-6-19-5-8(14)11(16)13-10(7(2)3)12(17)18/h7-8,10H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t8?,10-/m0/s1
InChIKeyPMMIBSOMFMVEQZ-HTLJXXAVSA-N
XLogP0.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid (CID 119359474) is (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid is CCC(=O)N1CSCC1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
The InChIKey is PMMIBSOMFMVEQZ-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-4-9(15)14-6-19-5-8(14)11(16)13-10(7(2)3)12(17)18/h7-8,10H,4-6H2,1-3H3,(H,13,16)(H,17,18)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119359474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).