tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C13H27N3O3 — CID 59973091

IUPACtert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCN(CCNC)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-7-16(9-8-14-6)11(17)10(2)15-12(18)19-13(3,4)5/h10,14H,7-9H2,1-6H3,(H,15,18)/t10-/m0/s1
InChIKeyJODFKYABDBWERB-JTQLQIEISA-N
MW273.38 g/mol
LogP0.97
Rot. Bonds6

About tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 59973091) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID59973091
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nametert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCN(CCNC)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-7-16(9-8-14-6)11(17)10(2)15-12(18)19-13(3,4)5/h10,14H,7-9H2,1-6H3,(H,15,18)/t10-/m0/s1
InChIKeyJODFKYABDBWERB-JTQLQIEISA-N
XLogP0.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-{[(cyanomethyl)carbamoyl]methyl}carbamate
CID 14060550
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]butyl]carbamate
CID 11514386
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]propyl]carbamate
CID 11550481
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-methylpropyl]carbamate
CID 14774521
Carbamic acid, [2-[(cyanomethyl)amino]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester, (s)-
CID 15283376
Boc-Ala-NH2
CID 7015295
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 333461
Tert-butyl 3-oxopiperazine-1-carboxylate
CID 3157178
N-(((2-Methyl-2-propanyl)oxy)carbonyl)-L-alanyl-L-alaninamide
CID 5497045
tert-Butyl 2-(methoxy(methyl)amino)-1-methyl-2-oxoethylcarbamate
CID 375613
tert-Butyl (1-amino-1-oxopropan-2-yl)carbamate
CID 545702
N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine
CID 6992569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 59973091) is tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCN(CCNC)C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JODFKYABDBWERB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H27N3O3/c1-7-16(9-8-14-6)11(17)10(2)15-12(18)19-13(3,4)5/h10,14H,7-9H2,1-6H3,(H,15,18)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 273.38 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[ethyl-[2-(methylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59973091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).