3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate

C16H21NO5 — CID 151857946

IUPAC3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
SMILESCC(C)(C)C(=O)OC(=O)C(C)(N)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-15(2,3)12(18)22-14(20)16(4,17)13(19)21-10-11-8-6-5-7-9-11/h5-9H,10,17H2,1-4H3
InChIKeySKBXJLCTWLZHIS-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.56
Rot. Bonds4

About 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate

3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate (PubChem CID 151857946) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
PubChem CID151857946
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
SMILESCC(C)(C)C(=O)OC(=O)C(C)(N)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-15(2,3)12(18)22-14(20)16(4,17)13(19)21-10-11-8-6-5-7-9-11/h5-9H,10,17H2,1-4H3
InChIKeySKBXJLCTWLZHIS-UHFFFAOYSA-N
XLogP1.56
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.56
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

benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
CID 170127579
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate (CID 151857946) is 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate is CC(C)(C)C(=O)OC(=O)C(C)(N)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate?
The InChIKey is SKBXJLCTWLZHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)12(18)22-14(20)16(4,17)13(19)21-10-11-8-6-5-7-9-11/h5-9H,10,17H2,1-4H3.
What are the key properties of 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate?
3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate has a molecular weight of 307.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate is sourced from PubChem (CID 151857946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).