3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid

C12H21NO6 — CID 86734138

IUPAC3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid
SMILESCCOC(=O)CCN(C(=O)OC)C(CC)CC(=O)O
InChIInChI=1S/C12H21NO6/c1-4-9(8-10(14)15)13(12(17)18-3)7-6-11(16)19-5-2/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyNBMYRZGODWNUEY-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.26
Rot. Bonds8

About 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid

3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid (PubChem CID 86734138) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid
PubChem CID86734138
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid
SMILESCCOC(=O)CCN(C(=O)OC)C(CC)CC(=O)O
InChIInChI=1S/C12H21NO6/c1-4-9(8-10(14)15)13(12(17)18-3)7-6-11(16)19-5-2/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyNBMYRZGODWNUEY-UHFFFAOYSA-N
XLogP1.26
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid?
The IUPAC name of 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid (CID 86734138) is 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid?
The canonical SMILES for 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid is CCOC(=O)CCN(C(=O)OC)C(CC)CC(=O)O.
What is the InChIKey of 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid?
The InChIKey is NBMYRZGODWNUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-4-9(8-10(14)15)13(12(17)18-3)7-6-11(16)19-5-2/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid?
3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-3-oxopropyl)-methoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 86734138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).