methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate

C13H26N2O3 — CID 103262309

IUPACmethyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate
SMILESCOC(=O)C(CNCC(C)C(C)(C)C)NC(C)=O
InChIInChI=1S/C13H26N2O3/c1-9(13(3,4)5)7-14-8-11(12(17)18-6)15-10(2)16/h9,11,14H,7-8H2,1-6H3,(H,15,16)
InChIKeyMYBXPOYULALPDN-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.94
Rot. Bonds6

About methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate

methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate (PubChem CID 103262309) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate
PubChem CID103262309
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate
SMILESCOC(=O)C(CNCC(C)C(C)(C)C)NC(C)=O
InChIInChI=1S/C13H26N2O3/c1-9(13(3,4)5)7-14-8-11(12(17)18-6)15-10(2)16/h9,11,14H,7-8H2,1-6H3,(H,15,16)
InChIKeyMYBXPOYULALPDN-UHFFFAOYSA-N
XLogP0.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(2,3-dimethylbutylamino)propanoate
CID 103254421
methyl 2-acetamido-3-(2,2-dimethylpropylamino)propanoate
CID 103242854
methyl 2-acetamido-3-(3,3-dimethylbutan-2-ylamino)propanoate
CID 103265262
methyl 2-acetamido-3-(2-ethylbutylamino)propanoate
CID 103267065
methyl 2-acetamido-3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]propanoate
CID 103262789
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-acetamido-3-(2-ethoxyethylamino)propanoate
CID 103230126
methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
CID 83143662
methyl 2-acetamido-3-(ethoxyamino)propanoate
CID 103254521
methyl (2S)-2-acetamidobutanoate
CID 11084154
N-[2-(2,3,3-trimethylbutylamino)ethyl]acetamide
CID 107529863

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate (CID 103262309) is methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate is COC(=O)C(CNCC(C)C(C)(C)C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate?
The InChIKey is MYBXPOYULALPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(13(3,4)5)7-14-8-11(12(17)18-6)15-10(2)16/h9,11,14H,7-8H2,1-6H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate?
methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate has a molecular weight of 258.36 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2,3,3-trimethylbutylamino)propanoate is sourced from PubChem (CID 103262309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).