tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate

C17H26N2O3 — CID 70002364

IUPACtert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
SMILESCNC(=O)C(NC)C(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)13(14(18-4)15(20)19-5)11-12-9-7-6-8-10-12/h6-10,13-14,18H,11H2,1-5H3,(H,19,20)
InChIKeyBPWNKLPSWSTYNU-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.52
Rot. Bonds6

About tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate

tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate (PubChem CID 70002364) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
PubChem CID70002364
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
SMILESCNC(=O)C(NC)C(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)13(14(18-4)15(20)19-5)11-12-9-7-6-8-10-12/h6-10,13-14,18H,11H2,1-5H3,(H,19,20)
InChIKeyBPWNKLPSWSTYNU-UHFFFAOYSA-N
XLogP1.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 140580984
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987
tert-butyl (2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
CID 175800773
tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate
CID 142645746
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate (CID 70002364) is tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate is CNC(=O)C(NC)C(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate?
The InChIKey is BPWNKLPSWSTYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)13(14(18-4)15(20)19-5)11-12-9-7-6-8-10-12/h6-10,13-14,18H,11H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate?
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate has a molecular weight of 306.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate is sourced from PubChem (CID 70002364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).