2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid

C11H19NO6 — CID 22035618

IUPAC2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(OC(=O)C(N)C(C)C)C(=O)O
InChIInChI=1S/C11H19NO6/c1-4-17-8(13)5-7(10(14)15)18-11(16)9(12)6(2)3/h6-7,9H,4-5,12H2,1-3H3,(H,14,15)
InChIKeyDRJBTSWAGQCESG-UHFFFAOYSA-N
MW261.27 g/mol
LogP-0.08
Rot. Bonds7

About 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid

2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid (PubChem CID 22035618) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid
PubChem CID22035618
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(OC(=O)C(N)C(C)C)C(=O)O
InChIInChI=1S/C11H19NO6/c1-4-17-8(13)5-7(10(14)15)18-11(16)9(12)6(2)3/h6-7,9H,4-5,12H2,1-3H3,(H,14,15)
InChIKeyDRJBTSWAGQCESG-UHFFFAOYSA-N
XLogP-0.08
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid
CID 159233249
2-[(2S)-2-amino-3-methylbutanoyl]oxypropanoic acid
CID 54208799
ethyl 4-amino-3-hydroxy-5-methylhexanoate
CID 11424041
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
CID 162441222
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
diethyl 2-propan-2-yloxybutanedioate
CID 139989245
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424
(2S)-2-amino-3-methylbutanoic acid;ethanol;ethoxyethane
CID 88656909
ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
CID 82775235
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid (CID 22035618) is 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid is CCOC(=O)CC(OC(=O)C(N)C(C)C)C(=O)O.
What is the InChIKey of 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid?
The InChIKey is DRJBTSWAGQCESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-4-17-8(13)5-7(10(14)15)18-11(16)9(12)6(2)3/h6-7,9H,4-5,12H2,1-3H3,(H,14,15).
What are the key properties of 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid?
2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid has a molecular weight of 261.27 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbutanoyl)oxy-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 22035618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).