tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate

C18H32N2O4S — CID 10833114

IUPACtert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)[C@@H]1N(C=O)C(C)(C)SC1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O4S/c1-11(2)12(15(23)24-16(3,4)5)19-14(22)13-17(6,7)25-18(8,9)20(13)10-21/h10-13H,1-9H3,(H,19,22)/t12?,13-/m0/s1
InChIKeyJUAJGROCRFMNES-ABLWVSNPSA-N
MW372.53 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate

tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 10833114) has the molecular formula C18H32N2O4S and a molecular weight of 372.53 g/mol. Its IUPAC name is tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate
PubChem CID10833114
Molecular FormulaC18H32N2O4S
Molecular Weight372.53 g/mol
Exact Mass372.21
IUPAC Nametert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)[C@@H]1N(C=O)C(C)(C)SC1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O4S/c1-11(2)12(15(23)24-16(3,4)5)19-14(22)13-17(6,7)25-18(8,9)20(13)10-21/h10-13H,1-9H3,(H,19,22)/t12?,13-/m0/s1
InChIKeyJUAJGROCRFMNES-ABLWVSNPSA-N
XLogP2.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.56
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 tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate (CID 10833114) is tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate is CC(C)C(NC(=O)[C@@H]1N(C=O)C(C)(C)SC1(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is JUAJGROCRFMNES-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H32N2O4S/c1-11(2)12(15(23)24-16(3,4)5)19-14(22)13-17(6,7)25-18(8,9)20(13)10-21/h10-13H,1-9H3,(H,19,22)/t12?,13-/m0/s1.
What are the key properties of tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate?
tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 372.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4S)-3-formyl-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10833114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).