S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate

C15H29NO3S — CID 10542490

IUPACS-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate
SMILESCCCCSC(=O)CC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-7-8-9-20-13(17)10-12(2)11-16(6)14(18)19-15(3,4)5/h12H,7-11H2,1-6H3
InChIKeyDUBWWSIOABCKSE-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.94
Rot. Bonds7

About S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate

S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate (PubChem CID 10542490) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate.

Molecular Properties

Compound NameS-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate
PubChem CID10542490
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC NameS-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate
SMILESCCCCSC(=O)CC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-7-8-9-20-13(17)10-12(2)11-16(6)14(18)19-15(3,4)5/h12H,7-11H2,1-6H3
InChIKeyDUBWWSIOABCKSE-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
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

ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111781295
tert-butyl N-[3-[(3-hydroxy-3-methylbutan-2-yl)amino]-2-methylpropyl]-N-methylcarbamate
CID 107246753
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate
CID 91382308
tert-butyl N-[3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 107246629
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694

Frequently Asked Questions

What is the IUPAC name of S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate?
The IUPAC name of S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate (CID 10542490) is S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate.
What is the SMILES notation for S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate?
The canonical SMILES for S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate is CCCCSC(=O)CC(C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate?
The InChIKey is DUBWWSIOABCKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-7-8-9-20-13(17)10-12(2)11-16(6)14(18)19-15(3,4)5/h12H,7-11H2,1-6H3.
What are the key properties of S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate?
S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate has a molecular weight of 303.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanethioate is sourced from PubChem (CID 10542490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).