tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate

C12H23NO3 — CID 79005634

IUPACtert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)10(15)13-8-7-9(14)16-12(4,5)6/h7-8H2,1-6H3,(H,13,15)
InChIKeyQHLCBAYUBLOBNA-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.88
Rot. Bonds3

About tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate

tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate (PubChem CID 79005634) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
PubChem CID79005634
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)10(15)13-8-7-9(14)16-12(4,5)6/h7-8H2,1-6H3,(H,13,15)
InChIKeyQHLCBAYUBLOBNA-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
propan-2-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 112723780
tert-butyl 3-(methoxyamino)propanoate
CID 10751000
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl (2R)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 80998758
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 123176870
(E)-2,3-bis[2-(2,2-dimethylpropanoylamino)ethyl]but-2-enedioic acid
CID 126482920
ditert-butyl pentanedioate
CID 3016405
2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoylamino]oxyacetic acid
CID 53397461

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate?
The IUPAC name of tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate (CID 79005634) is tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate?
The canonical SMILES for tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate is CC(C)(C)OC(=O)CCNC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate?
The InChIKey is QHLCBAYUBLOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)10(15)13-8-7-9(14)16-12(4,5)6/h7-8H2,1-6H3,(H,13,15).
What are the key properties of tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate?
tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate is sourced from PubChem (CID 79005634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).