benzyl 2-(3,3-dimethylbutanoylamino)acetate

C15H21NO3 — CID 78799807

IUPACbenzyl 2-(3,3-dimethylbutanoylamino)acetate
SMILESCC(C)(C)CC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)9-13(17)16-10-14(18)19-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17)
InChIKeyKBUCBRCJAWLPDJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.28
Rot. Bonds5

About benzyl 2-(3,3-dimethylbutanoylamino)acetate

benzyl 2-(3,3-dimethylbutanoylamino)acetate (PubChem CID 78799807) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl 2-(3,3-dimethylbutanoylamino)acetate.

Molecular Properties

Compound Namebenzyl 2-(3,3-dimethylbutanoylamino)acetate
PubChem CID78799807
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebenzyl 2-(3,3-dimethylbutanoylamino)acetate
SMILESCC(C)(C)CC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)9-13(17)16-10-14(18)19-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17)
InChIKeyKBUCBRCJAWLPDJ-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
CID 78786053
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
benzyl 2-benzamidoacetate;ethane
CID 142836612
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
benzyl 2-[(2-propylsulfanylacetyl)amino]acetate
CID 52671611
benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
CID 26878237
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate
CID 158057787
benzyl 3,3,4-trimethylpentanoate
CID 162413973

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3,3-dimethylbutanoylamino)acetate?
The IUPAC name of benzyl 2-(3,3-dimethylbutanoylamino)acetate (CID 78799807) is benzyl 2-(3,3-dimethylbutanoylamino)acetate.
What is the SMILES notation for benzyl 2-(3,3-dimethylbutanoylamino)acetate?
The canonical SMILES for benzyl 2-(3,3-dimethylbutanoylamino)acetate is CC(C)(C)CC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3,3-dimethylbutanoylamino)acetate?
The InChIKey is KBUCBRCJAWLPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)9-13(17)16-10-14(18)19-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,16,17).
What are the key properties of benzyl 2-(3,3-dimethylbutanoylamino)acetate?
benzyl 2-(3,3-dimethylbutanoylamino)acetate has a molecular weight of 263.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3,3-dimethylbutanoylamino)acetate is sourced from PubChem (CID 78799807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).