tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate

C11H22N2O3S — CID 12854295

IUPACtert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate
SMILESCCSCC(C(N)=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O3S/c1-6-17-7-8(9(12)14)13(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3,(H2,12,14)
InChIKeyPZKSIQOYSXWANV-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.46
Rot. Bonds5

About tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate

tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate (PubChem CID 12854295) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate
PubChem CID12854295
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC Nametert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate
SMILESCCSCC(C(N)=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O3S/c1-6-17-7-8(9(12)14)13(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3,(H2,12,14)
InChIKeyPZKSIQOYSXWANV-UHFFFAOYSA-N
XLogP1.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57102899
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
tert-butyl N-[(2S)-1-amino-3-(oxan-4-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 58330029
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl N-(2-ethylsulfanylethyl)-N-methylcarbamate
CID 175563660
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate (CID 12854295) is tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate is CCSCC(C(N)=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate?
The InChIKey is PZKSIQOYSXWANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-6-17-7-8(9(12)14)13(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3,(H2,12,14).
What are the key properties of tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate?
tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate has a molecular weight of 262.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 12854295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).