ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate

C14H24N2O4S — CID 91435405

IUPACethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H]1N(C=O)C(C)(C)SC1(C)C
InChIInChI=1S/C14H24N2O4S/c1-7-20-12(19)9(2)15-11(18)10-13(3,4)21-14(5,6)16(10)8-17/h8-10H,7H2,1-6H3,(H,15,18)/t9-,10-/m0/s1
InChIKeyAKGLQUJUMNUNTR-UWVGGRQHSA-N
MW316.42 g/mol
LogP1.14
Rot. Bonds5

About ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate

ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate (PubChem CID 91435405) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
PubChem CID91435405
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Nameethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H]1N(C=O)C(C)(C)SC1(C)C
InChIInChI=1S/C14H24N2O4S/c1-7-20-12(19)9(2)15-11(18)10-13(3,4)21-14(5,6)16(10)8-17/h8-10H,7H2,1-6H3,(H,15,18)/t9-,10-/m0/s1
InChIKeyAKGLQUJUMNUNTR-UWVGGRQHSA-N
XLogP1.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate (CID 91435405) is ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@@H]1N(C=O)C(C)(C)SC1(C)C.
What is the InChIKey of ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The InChIKey is AKGLQUJUMNUNTR-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-7-20-12(19)9(2)15-11(18)10-13(3,4)21-14(5,6)16(10)8-17/h8-10H,7H2,1-6H3,(H,15,18)/t9-,10-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate has a molecular weight of 316.42 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 91435405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).