tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate

C15H28N2O4 — CID 143356451

IUPACtert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate
SMILESCC(C)C(C=O)NC(=O)NC(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H28N2O4/c1-9(2)11(8-18)16-14(20)17-12(10(3)4)13(19)21-15(5,6)7/h8-12H,1-7H3,(H2,16,17,20)
InChIKeyFSIKPHCZKGTUPC-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.88
Rot. Bonds6

About tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate

tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate (PubChem CID 143356451) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate
PubChem CID143356451
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nametert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate
SMILESCC(C)C(C=O)NC(=O)NC(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H28N2O4/c1-9(2)11(8-18)16-14(20)17-12(10(3)4)13(19)21-15(5,6)7/h8-12H,1-7H3,(H2,16,17,20)
InChIKeyFSIKPHCZKGTUPC-UHFFFAOYSA-N
XLogP1.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 46900799
tert-butyl (2R)-2-(tert-butylcarbamoylamino)-3-methylbutanoate
CID 113331477
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 173252164
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 51050043
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate?
The IUPAC name of tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate (CID 143356451) is tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate?
The canonical SMILES for tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate is CC(C)C(C=O)NC(=O)NC(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate?
The InChIKey is FSIKPHCZKGTUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-9(2)11(8-18)16-14(20)17-12(10(3)4)13(19)21-15(5,6)7/h8-12H,1-7H3,(H2,16,17,20).
What are the key properties of tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate?
tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate has a molecular weight of 300.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate is sourced from PubChem (CID 143356451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).