4-anilino-5-ethoxy-5-oxopentanoic acid

C13H17NO4 — CID 70498709

IUPAC4-anilino-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)Nc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-18-13(17)11(8-9-12(15)16)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)
InChIKeyRAKVLVWJEKJVOV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.89
Rot. Bonds7

About 4-anilino-5-ethoxy-5-oxopentanoic acid

4-anilino-5-ethoxy-5-oxopentanoic acid (PubChem CID 70498709) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-anilino-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name4-anilino-5-ethoxy-5-oxopentanoic acid
PubChem CID70498709
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-anilino-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)Nc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-18-13(17)11(8-9-12(15)16)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16)
InChIKeyRAKVLVWJEKJVOV-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-anilinopentanedioate
CID 138963632
ethyl (2R)-2-anilinotridecanoate
CID 155931058
ethyl (2S)-2-anilino-4-(diethylamino)butanoate
CID 125470066
methyl 2-anilinopentanoate
CID 60992581
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
methyl 2-anilinooctanoate
CID 54889679
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
ethyl 3-anilinohexanoate
CID 10354056
(2S)-2-anilinopentanoic acid
CID 22847649
methyl (2R)-2-anilinobutanoate
CID 51891380
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392

Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of 4-anilino-5-ethoxy-5-oxopentanoic acid (CID 70498709) is 4-anilino-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for 4-anilino-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for 4-anilino-5-ethoxy-5-oxopentanoic acid is CCOC(=O)C(CCC(=O)O)Nc1ccccc1.
What is the InChIKey of 4-anilino-5-ethoxy-5-oxopentanoic acid?
The InChIKey is RAKVLVWJEKJVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-18-13(17)11(8-9-12(15)16)14-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 4-anilino-5-ethoxy-5-oxopentanoic acid?
4-anilino-5-ethoxy-5-oxopentanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 70498709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).