4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate

C11H19NO5 — CID 174947505

IUPAC4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate
SMILESCC(C)(C)COC(=O)CCC(=O)OC(=O)CN
InChIInChI=1S/C11H19NO5/c1-11(2,3)7-16-8(13)4-5-9(14)17-10(15)6-12/h4-7,12H2,1-3H3
InChIKeyKLGMAESEQYYZAD-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.38
Rot. Bonds5

About 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate

4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate (PubChem CID 174947505) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate
PubChem CID174947505
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate
SMILESCC(C)(C)COC(=O)CCC(=O)OC(=O)CN
InChIInChI=1S/C11H19NO5/c1-11(2,3)7-16-8(13)4-5-9(14)17-10(15)6-12/h4-7,12H2,1-3H3
InChIKeyKLGMAESEQYYZAD-UHFFFAOYSA-N
XLogP0.38
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
CID 90394220
(2-aminoacetyl) 5-amino-4-oxopentanoate
CID 87872169
2,2-dimethylpropyl tetradecanoate
CID 14402139
acetic acid;(2-aminoacetyl) 2-aminoacetate
CID 174797660
2,2-dimethylpropyl butanoate;yttrium
CID 58176061
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
2,2-dimethylpropyl 2-methoxyacetate
CID 542358
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
2,2-dimethylpropyl 6-(tert-butylamino)hexanoate
CID 90364505
2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
CID 147908523
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
2,2-dimethylpropyl acetate
CID 13552

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate?
The IUPAC name of 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate (CID 174947505) is 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate.
What is the SMILES notation for 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate?
The canonical SMILES for 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate is CC(C)(C)COC(=O)CCC(=O)OC(=O)CN.
What is the InChIKey of 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate?
The InChIKey is KLGMAESEQYYZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)7-16-8(13)4-5-9(14)17-10(15)6-12/h4-7,12H2,1-3H3.
What are the key properties of 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate?
4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate has a molecular weight of 245.27 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-aminoacetyl) 1-O-(2,2-dimethylpropyl) butanedioate is sourced from PubChem (CID 174947505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).