tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate

C15H28N2O5S — CID 95620427

IUPACtert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate
SMILESC[C@@H](CNC(=O)[C@@H]1CCS(=O)(=O)C1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5S/c1-11(9-17(5)14(19)22-15(2,3)4)8-16-13(18)12-6-7-23(20,21)10-12/h11-12H,6-10H2,1-5H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyMATCAVVVMIRFTO-NWDGAFQWSA-N
MW348.47 g/mol
LogP1.04
Rot. Bonds5

About tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 95620427) has the molecular formula C15H28N2O5S and a molecular weight of 348.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID95620427
Molecular FormulaC15H28N2O5S
Molecular Weight348.47 g/mol
Exact Mass348.17
IUPAC Nametert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate
SMILESC[C@@H](CNC(=O)[C@@H]1CCS(=O)(=O)C1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5S/c1-11(9-17(5)14(19)22-15(2,3)4)8-16-13(18)12-6-7-23(20,21)10-12/h11-12H,6-10H2,1-5H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyMATCAVVVMIRFTO-NWDGAFQWSA-N
XLogP1.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-methyl-N-[2-methyl-3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699401
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935
2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220299
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117827
tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide
CID 111117823
tert-butyl N-[(2R)-2-cyclopropyl-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]carbamate
CID 95776005
N-(2-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 113258709
tert-butyl N-[(2R)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 124558232
tert-butyl N-methyl-N-[2-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)amino]propyl]carbamate
CID 103748342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate (CID 95620427) is tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate is C[C@@H](CNC(=O)[C@@H]1CCS(=O)(=O)C1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is MATCAVVVMIRFTO-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H28N2O5S/c1-11(9-17(5)14(19)22-15(2,3)4)8-16-13(18)12-6-7-23(20,21)10-12/h11-12H,6-10H2,1-5H3,(H,16,18)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 348.47 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 95620427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).