(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate

C9H17NO5 — CID 123827890

IUPAC(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate
SMILESCCOC(=O)C(C)OC(=O)CCC(N)O
InChIInChI=1S/C9H17NO5/c1-3-14-9(13)6(2)15-8(12)5-4-7(10)11/h6-7,11H,3-5,10H2,1-2H3
InChIKeyRVGWBSOODYOOIW-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.46
Rot. Bonds6

About (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate

(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate (PubChem CID 123827890) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate
PubChem CID123827890
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate
SMILESCCOC(=O)C(C)OC(=O)CCC(N)O
InChIInChI=1S/C9H17NO5/c1-3-14-9(13)6(2)15-8(12)5-4-7(10)11/h6-7,11H,3-5,10H2,1-2H3
InChIKeyRVGWBSOODYOOIW-UHFFFAOYSA-N
XLogP-0.46
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
diethyl (2S)-2-methylpentanedioate
CID 89120789
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
CID 58928740
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
5-O-ethyl 1-O-propan-2-yl 2-aminopentanedioate
CID 89267661
diethyl 2-(1-aminoethyl)pentanedioate
CID 166437194
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
(2S)-2-amino-5-(1-carboxyethoxy)-5-oxopentanoic acid
CID 54458839

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate (CID 123827890) is (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate is CCOC(=O)C(C)OC(=O)CCC(N)O.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate?
The InChIKey is RVGWBSOODYOOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-3-14-9(13)6(2)15-8(12)5-4-7(10)11/h6-7,11H,3-5,10H2,1-2H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate?
(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate has a molecular weight of 219.24 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate is sourced from PubChem (CID 123827890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).