1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate

C11H19NO5 — CID 54410731

IUPAC1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(C)(C)[C@H](N)C(=O)OCCC=O
InChIInChI=1S/C11H19NO5/c1-4-16-10(15)11(2,3)8(12)9(14)17-7-5-6-13/h6,8H,4-5,7,12H2,1-3H3/t8-/m1/s1
InChIKeyJIXJTLCOGQGAJG-MRVPVSSYSA-N
MW245.27 g/mol
LogP0.04
Rot. Bonds7

About 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate

1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate (PubChem CID 54410731) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate
PubChem CID54410731
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(C)(C)[C@H](N)C(=O)OCCC=O
InChIInChI=1S/C11H19NO5/c1-4-16-10(15)11(2,3)8(12)9(14)17-7-5-6-13/h6,8H,4-5,7,12H2,1-3H3/t8-/m1/s1
InChIKeyJIXJTLCOGQGAJG-MRVPVSSYSA-N
XLogP0.04
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-oxopropyl 2-hydroxypropanoate
CID 154189080
ethyl 2-(hydroxymethyl)-2-methyl-3-[2-(3-oxopropoxy)ethoxycarbonyloxy]propanoate
CID 58312472
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (2S)-2-amino-5-oxopentanoate
CID 87968678
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
CID 71477709
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
[3-(2-bromo-2-methylpropanoyl)oxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate
CID 53250451
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate (CID 54410731) is 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate is CCOC(=O)C(C)(C)[C@H](N)C(=O)OCCC=O.
What is the InChIKey of 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate?
The InChIKey is JIXJTLCOGQGAJG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-16-10(15)11(2,3)8(12)9(14)17-7-5-6-13/h6,8H,4-5,7,12H2,1-3H3/t8-/m1/s1.
What are the key properties of 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate?
1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate has a molecular weight of 245.27 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(3-oxopropyl) (3S)-3-amino-2,2-dimethylbutanedioate is sourced from PubChem (CID 54410731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).