1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate

C8H15NO4 — CID 54092153

IUPAC1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
SMILESCCC(C)OC(=O)C(N)C(=O)OC
InChIInChI=1S/C8H15NO4/c1-4-5(2)13-8(11)6(9)7(10)12-3/h5-6H,4,9H2,1-3H3
InChIKeyMUPPSWZDUPANGD-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.17
Rot. Bonds4

About 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate

1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate (PubChem CID 54092153) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate.

Molecular Properties

Compound Name1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
PubChem CID54092153
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
SMILESCCC(C)OC(=O)C(N)C(=O)OC
InChIInChI=1S/C8H15NO4/c1-4-5(2)13-8(11)6(9)7(10)12-3/h5-6H,4,9H2,1-3H3
InChIKeyMUPPSWZDUPANGD-UHFFFAOYSA-N
XLogP-0.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl (2R)-2-aminopropanoate
CID 45086644
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
butan-2-yl 2-chloropropanoate
CID 519977
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
butan-2-yl (2R)-2-amino-4-hydroxybutanoate
CID 107825312
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603

Frequently Asked Questions

What is the IUPAC name of 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate?
The IUPAC name of 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate (CID 54092153) is 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate.
What is the SMILES notation for 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate?
The canonical SMILES for 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate is CCC(C)OC(=O)C(N)C(=O)OC.
What is the InChIKey of 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate?
The InChIKey is MUPPSWZDUPANGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-4-5(2)13-8(11)6(9)7(10)12-3/h5-6H,4,9H2,1-3H3.
What are the key properties of 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate?
1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate has a molecular weight of 189.21 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate is sourced from PubChem (CID 54092153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).