3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid

C15H17NO8 — CID 45268734

IUPAC3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid
SMILESCOC(=O)C(CC(=O)O)(CC(=O)O)NC(=O)COc1ccccc1
InChIInChI=1S/C15H17NO8/c1-23-14(22)15(7-12(18)19,8-13(20)21)16-11(17)9-24-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyOAPKRAUFMYYLSD-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.04
Rot. Bonds9

About 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid

3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid (PubChem CID 45268734) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid
PubChem CID45268734
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid
SMILESCOC(=O)C(CC(=O)O)(CC(=O)O)NC(=O)COc1ccccc1
InChIInChI=1S/C15H17NO8/c1-23-14(22)15(7-12(18)19,8-13(20)21)16-11(17)9-24-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyOAPKRAUFMYYLSD-UHFFFAOYSA-N
XLogP0.04
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid?
The IUPAC name of 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid (CID 45268734) is 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid.
What is the SMILES notation for 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid?
The canonical SMILES for 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid is COC(=O)C(CC(=O)O)(CC(=O)O)NC(=O)COc1ccccc1.
What is the InChIKey of 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid?
The InChIKey is OAPKRAUFMYYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO8/c1-23-14(22)15(7-12(18)19,8-13(20)21)16-11(17)9-24-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid?
3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid has a molecular weight of 339.30 g/mol, XLogP of 0.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-3-[(2-phenoxyacetyl)amino]pentanedioic acid is sourced from PubChem (CID 45268734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).