tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate

C13H24N2O4 — CID 142198552

IUPACtert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
SMILESCC(=O)NC(C(=O)NCC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H24N2O4/c1-8(2)11(15-9(3)16)12(18)14-7-10(17)19-13(4,5)6/h8,11H,7H2,1-6H3,(H,14,18)(H,15,16)
InChIKeyVWQCJFMXUMZGEL-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.61
Rot. Bonds5

About tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate

tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate (PubChem CID 142198552) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
PubChem CID142198552
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
SMILESCC(=O)NC(C(=O)NCC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H24N2O4/c1-8(2)11(15-9(3)16)12(18)14-7-10(17)19-13(4,5)6/h8,11H,7H2,1-6H3,(H,14,18)(H,15,16)
InChIKeyVWQCJFMXUMZGEL-UHFFFAOYSA-N
XLogP0.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Val-Ala
CID 6992638
AV zwitterion
CID 6992383
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-methyl-butanoate
CID 71454071
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoate
CID 71461223
{[(2S)-2-azaniumyl-3-methylbutanoyl]amino}acetate
CID 6993110
Ethyl 2-({4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl}amino)acetate
CID 2819985
2-[(2-Amino-3-methylbutanoyl)amino]propanoic acid
CID 334517
2-[[2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 235009
CID 6997289
CID 6997289
CID 6992637
CID 6992637
Glycine, L-alanyl-L-valyl-
CID 452666
2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid
CID 7014901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate (CID 142198552) is tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate is CC(=O)NC(C(=O)NCC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate?
The InChIKey is VWQCJFMXUMZGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(2)11(15-9(3)16)12(18)14-7-10(17)19-13(4,5)6/h8,11H,7H2,1-6H3,(H,14,18)(H,15,16).
What are the key properties of tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate?
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate has a molecular weight of 272.34 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate is sourced from PubChem (CID 142198552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).