S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

C14H27NO3S — CID 164673538

IUPACS-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCCCCCCSC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-6-7-8-9-10-19-12(16)11(2)15-13(17)18-14(3,4)5/h11H,6-10H2,1-5H3,(H,15,17)/t11-/m0/s1
InChIKeySYSILGFJOKMLGB-NSHDSACASA-N
MW289.44 g/mol
LogP3.74
Rot. Bonds7

About S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 164673538) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameS-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID164673538
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC NameS-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCCCCCCSC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-6-7-8-9-10-19-12(16)11(2)15-13(17)18-14(3,4)5/h11H,6-10H2,1-5H3,(H,15,17)/t11-/m0/s1
InChIKeySYSILGFJOKMLGB-NSHDSACASA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(s)-2-(Tert-butoxycarbonylamino)-4-(methylthio)butanal
CID 13245620
((R)-2-Ethylsulfanyl-1-formyl-ethyl)-carbamic acid tert-butyl ester
CID 44326383
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(ethylsulfanyl)propanoic acid
CID 7018740
tert-butyl N-(4-(methylsulfanyl)-1-oxobutan-2-yl)carbamate
CID 11053542
Tert-Butyl N-Tetrahydrothiopyran-4-Ylcarbamate
CID 21088791
Tert-butyl (2-((2-oxopropyl)thio)ethyl)carbamate
CID 21348894
S-(2-acetamidoethyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 44565140
S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 44565188
S,S-Diacetyl-N-t-butoxycarbonyl-2-aminopropane-1,3-dithiol
CID 545671
methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)propanoate
CID 11054039
Lithium(1+) 2-(((tert-butoxy)carbonyl)amino)-3-((2-(dimethylamino)ethyl)sulfanyl)propanoate
CID 146155631
tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 14824286

Frequently Asked Questions

What is the IUPAC name of S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 164673538) is S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is CCCCCCSC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is SYSILGFJOKMLGB-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO3S/c1-6-7-8-9-10-19-12(16)11(2)15-13(17)18-14(3,4)5/h11H,6-10H2,1-5H3,(H,15,17)/t11-/m0/s1.
What are the key properties of S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate has a molecular weight of 289.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 164673538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).