tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate

C14H25NO3S — CID 81004182

IUPACtert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)C1CCCS1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-9(2)11(13(17)18-14(3,4)5)15-12(16)10-7-6-8-19-10/h9-11H,6-8H2,1-5H3,(H,15,16)/t10?,11-/m1/s1
InChIKeyZNUVLSQHGACYGP-RRKGBCIJSA-N
MW287.42 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate

tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate (PubChem CID 81004182) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
PubChem CID81004182
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Nametert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)C1CCCS1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-9(2)11(13(17)18-14(3,4)5)15-12(16)10-7-6-8-19-10/h9-11H,6-8H2,1-5H3,(H,15,16)/t10?,11-/m1/s1
InChIKeyZNUVLSQHGACYGP-RRKGBCIJSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687
tert-butyl (2R)-3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 103873195
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid
CID 82841057
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl (2S)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 11778633
tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 69439050
tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate
CID 175766153
tert-butyl (2S)-3-methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoate
CID 103762213
tert-butyl (2R)-2-[(2-cyclopentylacetyl)amino]-3-methylbutanoate
CID 81003942
tert-butyl (2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoate
CID 81003648
3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
CID 80594011
N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-2-carboxamide
CID 106355814

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate (CID 81004182) is tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate is CC(C)[C@@H](NC(=O)C1CCCS1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate?
The InChIKey is ZNUVLSQHGACYGP-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-9(2)11(13(17)18-14(3,4)5)15-12(16)10-7-6-8-19-10/h9-11H,6-8H2,1-5H3,(H,15,16)/t10?,11-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate?
tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate has a molecular weight of 287.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate is sourced from PubChem (CID 81004182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).