ditert-butyl 2,3-bis(deuterioamino)butanedioate

C12H24N2O4 — CID 175944485

IUPACditert-butyl 2,3-bis(deuterioamino)butanedioate
SMILES[2H]NC(C(=O)OC(C)(C)C)C(N[2H])C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-11(2,3)17-9(15)7(13)8(14)10(16)18-12(4,5)6/h7-8H,13-14H2,1-6H3/i/hD2
InChIKeyYKOYNIODRGHXEB-ZSJDYOACSA-N
MW262.35 g/mol
LogP0.32
Rot. Bonds5

About ditert-butyl 2,3-bis(deuterioamino)butanedioate

ditert-butyl 2,3-bis(deuterioamino)butanedioate (PubChem CID 175944485) has the molecular formula C12H24N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is ditert-butyl 2,3-bis(deuterioamino)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2,3-bis(deuterioamino)butanedioate
PubChem CID175944485
Molecular FormulaC12H24N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Nameditert-butyl 2,3-bis(deuterioamino)butanedioate
SMILES[2H]NC(C(=O)OC(C)(C)C)C(N[2H])C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-11(2,3)17-9(15)7(13)8(14)10(16)18-12(4,5)6/h7-8H,13-14H2,1-6H3/i/hD2
InChIKeyYKOYNIODRGHXEB-ZSJDYOACSA-N
XLogP0.32
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 91539834
tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride
CID 44717552
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
tert-butyl 2-methyl-3-oxopentanoate
CID 11412794

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,3-bis(deuterioamino)butanedioate?
The IUPAC name of ditert-butyl 2,3-bis(deuterioamino)butanedioate (CID 175944485) is ditert-butyl 2,3-bis(deuterioamino)butanedioate.
What is the SMILES notation for ditert-butyl 2,3-bis(deuterioamino)butanedioate?
The canonical SMILES for ditert-butyl 2,3-bis(deuterioamino)butanedioate is [2H]NC(C(=O)OC(C)(C)C)C(N[2H])C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,3-bis(deuterioamino)butanedioate?
The InChIKey is YKOYNIODRGHXEB-ZSJDYOACSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-11(2,3)17-9(15)7(13)8(14)10(16)18-12(4,5)6/h7-8H,13-14H2,1-6H3/i/hD2.
What are the key properties of ditert-butyl 2,3-bis(deuterioamino)butanedioate?
ditert-butyl 2,3-bis(deuterioamino)butanedioate has a molecular weight of 262.35 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,3-bis(deuterioamino)butanedioate is sourced from PubChem (CID 175944485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).