tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate

C16H31N3O4 — CID 162762707

IUPACtert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
SMILESCCNC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-9-17-14(21)13(11(2)3)19(8)12(20)10-18(7)15(22)23-16(4,5)6/h11,13H,9-10H2,1-8H3,(H,17,21)/t13-/m0/s1
InChIKeyXBHWFAZDEOYDPH-ZDUSSCGKSA-N
MW329.44 g/mol
LogP1.47
Rot. Bonds6

About tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 162762707) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
PubChem CID162762707
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
SMILESCCNC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-9-17-14(21)13(11(2)3)19(8)12(20)10-18(7)15(22)23-16(4,5)6/h11,13H,9-10H2,1-8H3,(H,17,21)/t13-/m0/s1
InChIKeyXBHWFAZDEOYDPH-ZDUSSCGKSA-N
XLogP1.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate (CID 162762707) is tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate is CCNC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is XBHWFAZDEOYDPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-9-17-14(21)13(11(2)3)19(8)12(20)10-18(7)15(22)23-16(4,5)6/h11,13H,9-10H2,1-8H3,(H,17,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 329.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 162762707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).