(2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate

C21H40N4O6 — CID 161466374

IUPAC(2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](N)C(=O)N1CCOCC1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C13H24N2O4.C8H16N2O2/c1-5-10(14-12(17)19-13(2,3)4)11(16)15-6-8-18-9-7-15;1-2-7(9)8(11)10-3-5-12-6-4-10/h10H,5-9H2,1-4H3,(H,14,17);7H,2-6,9H2,1H3/t10-;7-/m00/s1
InChIKeyWCMLQVZLISACOG-DIQYCMFJSA-N
MW444.57 g/mol
LogP0.73
Rot. Bonds5

About (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate

(2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate (PubChem CID 161466374) has the molecular formula C21H40N4O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate
PubChem CID161466374
Molecular FormulaC21H40N4O6
Molecular Weight444.57 g/mol
Exact Mass444.29
IUPAC Name(2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](N)C(=O)N1CCOCC1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C13H24N2O4.C8H16N2O2/c1-5-10(14-12(17)19-13(2,3)4)11(16)15-6-8-18-9-7-15;1-2-7(9)8(11)10-3-5-12-6-4-10/h10H,5-9H2,1-4H3,(H,14,17);7H,2-6,9H2,1H3/t10-;7-/m00/s1
InChIKeyWCMLQVZLISACOG-DIQYCMFJSA-N
XLogP0.73
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Boc-Gly-Val-Gly-Gly-OEt
CID 134825280
t-Butyl ((s)-3-((s)-3-((t-butoxycarbonyl)amino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-amido)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl)carbamate
CID 171378245
tert-butyl N-[4-fluoro-1-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 166296387
tert-butyl N-[2-methyl-1-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 71883192
ethyl 2-[butyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 10522401
tert-butyl N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate
CID 10869892
tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
CID 11111477
tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate
CID 11783268
((1S)-Methyl-2-morpholin-4-yl-2-oxo-ethyl)-carbamic acid tert-butyl ester
CID 15458722
[4-[(2S,3R)-3-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18659528
[4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18659529
[4-[3-[4-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20088611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate (CID 161466374) is (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate is CC[C@H](N)C(=O)N1CCOCC1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate?
The InChIKey is WCMLQVZLISACOG-DIQYCMFJSA-N. The full InChI is InChI=1S/C13H24N2O4.C8H16N2O2/c1-5-10(14-12(17)19-13(2,3)4)11(16)15-6-8-18-9-7-15;1-2-7(9)8(11)10-3-5-12-6-4-10/h10H,5-9H2,1-4H3,(H,14,17);7H,2-6,9H2,1H3/t10-;7-/m00/s1.
What are the key properties of (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate?
(2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate has a molecular weight of 444.57 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-morpholin-4-ylbutan-1-one;tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161466374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).