tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate

C12H24N2O3 — CID 87443348

IUPACtert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate
SMILESCC(C)(C)NC(=O)CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-11(2,3)14-9(15)7-8(13)10(16)17-12(4,5)6/h8H,7,13H2,1-6H3,(H,14,15)
InChIKeyIEDKJPAUAAEASJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.96
Rot. Bonds3

About tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate

tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate (PubChem CID 87443348) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate
PubChem CID87443348
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate
SMILESCC(C)(C)NC(=O)CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-11(2,3)14-9(15)7-8(13)10(16)17-12(4,5)6/h8H,7,13H2,1-6H3,(H,14,15)
InChIKeyIEDKJPAUAAEASJ-UHFFFAOYSA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate
CID 170683257
tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
CID 138114608
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
2-amino-3-[[2-(tert-butylamino)-2-oxoethyl]amino]propanamide
CID 103260238
tert-butyl 2-amino-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 90348684
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride
CID 155412583
tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
CID 91125306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate (CID 87443348) is tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate is CC(C)(C)NC(=O)CC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate?
The InChIKey is IEDKJPAUAAEASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-11(2,3)14-9(15)7-8(13)10(16)17-12(4,5)6/h8H,7,13H2,1-6H3,(H,14,15).
What are the key properties of tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate?
tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate has a molecular weight of 244.33 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate is sourced from PubChem (CID 87443348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).