2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid

C18H25NO5 — CID 3235910

IUPAC2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid
SMILESCCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)O
InChIInChI=1S/C18H25NO5/c1-3-5-8-13(17(21)22)11-12-16(20)19-15-10-7-6-9-14(15)18(23)24-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMRDFRSHWRXDJCG-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.47
Rot. Bonds10

About 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid

2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid (PubChem CID 3235910) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid
PubChem CID3235910
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid
SMILESCCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)O
InChIInChI=1S/C18H25NO5/c1-3-5-8-13(17(21)22)11-12-16(20)19-15-10-7-6-9-14(15)18(23)24-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMRDFRSHWRXDJCG-UHFFFAOYSA-N
XLogP3.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid?
The IUPAC name of 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid (CID 3235910) is 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid.
What is the SMILES notation for 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid?
The canonical SMILES for 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid is CCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)O.
What is the InChIKey of 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid?
The InChIKey is MRDFRSHWRXDJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-5-8-13(17(21)22)11-12-16(20)19-15-10-7-6-9-14(15)18(23)24-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid?
2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoic acid is sourced from PubChem (CID 3235910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).