tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate

C13H25NO4S — CID 66590788

IUPACtert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N1CCCS1(=O)=O
InChIInChI=1S/C13H25NO4S/c1-10(2)9-11(12(15)18-13(3,4)5)14-7-6-8-19(14,16)17/h10-11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyNVSOKCPFBPBJJD-NSHDSACASA-N
MW291.41 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate

tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate (PubChem CID 66590788) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate
PubChem CID66590788
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nametert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N1CCCS1(=O)=O
InChIInChI=1S/C13H25NO4S/c1-10(2)9-11(12(15)18-13(3,4)5)14-7-6-8-19(14,16)17/h10-11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyNVSOKCPFBPBJJD-NSHDSACASA-N
XLogP1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate (CID 66590788) is tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate is CC(C)C[C@@H](C(=O)OC(C)(C)C)N1CCCS1(=O)=O.
What is the InChIKey of tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate?
The InChIKey is NVSOKCPFBPBJJD-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO4S/c1-10(2)9-11(12(15)18-13(3,4)5)14-7-6-8-19(14,16)17/h10-11H,6-9H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate?
tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate has a molecular weight of 291.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentanoate is sourced from PubChem (CID 66590788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).