2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid

C16H27NO9 — CID 58535243

IUPAC2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid
SMILESCOCCOC(=O)C(C)(C)CC(C(=O)O)C(C)C(=O)ONCCC(=O)O
InChIInChI=1S/C16H27NO9/c1-10(14(22)26-17-6-5-12(18)19)11(13(20)21)9-16(2,3)15(23)25-8-7-24-4/h10-11,17H,5-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyVSRGLWJAIAOJNU-UHFFFAOYSA-N
MW377.39 g/mol
LogP0.45
Rot. Bonds13

About 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid

2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid (PubChem CID 58535243) has the molecular formula C16H27NO9 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid
PubChem CID58535243
Molecular FormulaC16H27NO9
Molecular Weight377.39 g/mol
Exact Mass377.17
IUPAC Name2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid
SMILESCOCCOC(=O)C(C)(C)CC(C(=O)O)C(C)C(=O)ONCCC(=O)O
InChIInChI=1S/C16H27NO9/c1-10(14(22)26-17-6-5-12(18)19)11(13(20)21)9-16(2,3)15(23)25-8-7-24-4/h10-11,17H,5-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyVSRGLWJAIAOJNU-UHFFFAOYSA-N
XLogP0.45
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid
CID 157250252
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 22090165
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
2-[2-(2-methoxyethoxy)ethylamino]-2,4-dimethylpentanoic acid
CID 114999552
4-amino-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 64890122
2-(2,2-dimethylpropyl)-3-methylbutanedioic acid;pentadecakis(yttrium)
CID 161214648
2-(2-methoxyethoxy)ethyl 2,2-dimethyl-4-pyridin-4-ylhexanoate
CID 59116281
3-[tert-butyl(4-methoxybutan-2-yl)amino]propanoic acid
CID 65058573
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
3-(4-methoxybutan-2-ylcarbamoylamino)propanoic acid
CID 64605721
6-[3-methoxy-2-(methoxymethyl)-2-methylpropanoyl]oxyhexanoic acid
CID 121241193
5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid
CID 147380792

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid (CID 58535243) is 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid is COCCOC(=O)C(C)(C)CC(C(=O)O)C(C)C(=O)ONCCC(=O)O.
What is the InChIKey of 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid?
The InChIKey is VSRGLWJAIAOJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO9/c1-10(14(22)26-17-6-5-12(18)19)11(13(20)21)9-16(2,3)15(23)25-8-7-24-4/h10-11,17H,5-9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid?
2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid has a molecular weight of 377.39 g/mol, XLogP of 0.45, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-carboxyethylamino)oxy-1-oxopropan-2-yl]-5-(2-methoxyethoxy)-4,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 58535243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).