tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate

C14H26N2O4 — CID 80707260

IUPACtert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
SMILESCC(=O)NCCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O4/c1-9(2)12(13(19)20-14(4,5)6)16-11(18)7-8-15-10(3)17/h9,12H,7-8H2,1-6H3,(H,15,17)(H,16,18)/t12-/m0/s1
InChIKeyAAFXENCFMJKWQL-LBPRGKRZSA-N
MW286.37 g/mol
LogP1.00
Rot. Bonds6

About tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate

tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate (PubChem CID 80707260) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
PubChem CID80707260
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Nametert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
SMILESCC(=O)NCCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H26N2O4/c1-9(2)12(13(19)20-14(4,5)6)16-11(18)7-8-15-10(3)17/h9,12H,7-8H2,1-6H3,(H,15,17)(H,16,18)/t12-/m0/s1
InChIKeyAAFXENCFMJKWQL-LBPRGKRZSA-N
XLogP1.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
tert-butyl (2S)-2-amino-5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 10066982
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate
CID 81003425
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
tert-butyl (2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoate
CID 103775011
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
tert-butyl (2R)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 80998758
(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
CID 61144264
tert-butyl (2R)-2-[(2-cyclopentylacetyl)amino]-3-methylbutanoate
CID 81003942
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate (CID 80707260) is tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate is CC(=O)NCCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate?
The InChIKey is AAFXENCFMJKWQL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-9(2)12(13(19)20-14(4,5)6)16-11(18)7-8-15-10(3)17/h9,12H,7-8H2,1-6H3,(H,15,17)(H,16,18)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate?
tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate has a molecular weight of 286.37 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate is sourced from PubChem (CID 80707260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).