methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate

C16H30N2O4S2 — CID 134919895

IUPACmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate
SMILESCSC(=S)C(C(C)C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4S2/c1-10(2)11(12(23)24-9)18(14(20)22-16(6,7)8)17-13(19)21-15(3,4)5/h10-11H,1-9H3,(H,17,19)
InChIKeyUJAXJOQYXMURTF-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.38
Rot. Bonds3

About methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate

methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate (PubChem CID 134919895) has the molecular formula C16H30N2O4S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate
PubChem CID134919895
Molecular FormulaC16H30N2O4S2
Molecular Weight378.56 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate
SMILESCSC(=S)C(C(C)C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4S2/c1-10(2)11(12(23)24-9)18(14(20)22-16(6,7)8)17-13(19)21-15(3,4)5/h10-11H,1-9H3,(H,17,19)
InChIKeyUJAXJOQYXMURTF-UHFFFAOYSA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate
CID 15039934
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-oxopentan-2-yl)carbamate
CID 11823244
tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate
CID 87312675
tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11800338
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
S-naphthalen-1-yl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]hex-2-enethioate
CID 57382112
tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15180519
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 162514710
3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid
CID 123741817

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate?
The IUPAC name of methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate (CID 134919895) is methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate.
What is the SMILES notation for methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate?
The canonical SMILES for methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate is CSC(=S)C(C(C)C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate?
The InChIKey is UJAXJOQYXMURTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4S2/c1-10(2)11(12(23)24-9)18(14(20)22-16(6,7)8)17-13(19)21-15(3,4)5/h10-11H,1-9H3,(H,17,19).
What are the key properties of methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate?
methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate has a molecular weight of 378.56 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate is sourced from PubChem (CID 134919895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).