2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C10H17NO8 — CID 57271405

IUPAC2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCOCCC(N)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO8/c1-18-3-2-6(11)19-8(14)5-10(17,9(15)16)4-7(12)13/h6,17H,2-5,11H2,1H3,(H,12,13)(H,15,16)
InChIKeyFDJFFIZBXVNCTI-UHFFFAOYSA-N
MW279.24 g/mol
LogP-1.47
Rot. Bonds9

About 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 57271405) has the molecular formula C10H17NO8 and a molecular weight of 279.24 g/mol. Its IUPAC name is 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID57271405
Molecular FormulaC10H17NO8
Molecular Weight279.24 g/mol
Exact Mass279.10
IUPAC Name2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCOCCC(N)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO8/c1-18-3-2-6(11)19-8(14)5-10(17,9(15)16)4-7(12)13/h6,17H,2-5,11H2,1H3,(H,12,13)(H,15,16)
InChIKeyFDJFFIZBXVNCTI-UHFFFAOYSA-N
XLogP-1.47
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 118172822
2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
CID 141090549
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
2-hydroxypropane-1,2,3-tricarboxylic acid;lanthanum(3+);trichloride
CID 161178023
azane;2-hydroxy-2-[2-(2-hydroxyethoxy)-2-oxoethyl]butanedioic acid
CID 175234551
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron
CID 174882172

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 57271405) is 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is COCCC(N)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is FDJFFIZBXVNCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO8/c1-18-3-2-6(11)19-8(14)5-10(17,9(15)16)4-7(12)13/h6,17H,2-5,11H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 279.24 g/mol, XLogP of -1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 57271405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).