(2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid

C9H16N2O3S — CID 54217962

IUPAC(2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CSCN1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-5(2)7(9(13)14)11-8(12)6-3-15-4-10-6/h5-7,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1
InChIKeyQANDRJIFQFLSNX-MLWJPKLSSA-N
MW232.30 g/mol
LogP-0.13
Rot. Bonds4

About (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid

(2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid (PubChem CID 54217962) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid
PubChem CID54217962
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name(2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CSCN1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-5(2)7(9(13)14)11-8(12)6-3-15-4-10-6/h5-7,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1
InChIKeyQANDRJIFQFLSNX-MLWJPKLSSA-N
XLogP-0.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid (CID 54217962) is (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid is CC(C)[C@H](NC(=O)C1CSCN1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid?
The InChIKey is QANDRJIFQFLSNX-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-5(2)7(9(13)14)11-8(12)6-3-15-4-10-6/h5-7,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid?
(2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid has a molecular weight of 232.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1,3-thiazolidine-4-carbonylamino)butanoic acid is sourced from PubChem (CID 54217962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).