3-[(3-ethoxybenzoyl)amino]butanoic acid

C13H17NO4 — CID 119221439

IUPAC3-[(3-ethoxybenzoyl)amino]butanoic acid
SMILESCCOc1cccc(C(=O)NC(C)CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-3-18-11-6-4-5-10(8-11)13(17)14-9(2)7-12(15)16/h4-6,8-9H,3,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyHIYXINVFCXBIPO-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.68
Rot. Bonds6

About 3-[(3-ethoxybenzoyl)amino]butanoic acid

3-[(3-ethoxybenzoyl)amino]butanoic acid (PubChem CID 119221439) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(3-ethoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxybenzoyl)amino]butanoic acid
PubChem CID119221439
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(3-ethoxybenzoyl)amino]butanoic acid
SMILESCCOc1cccc(C(=O)NC(C)CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-3-18-11-6-4-5-10(8-11)13(17)14-9(2)7-12(15)16/h4-6,8-9H,3,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyHIYXINVFCXBIPO-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
3-ethoxy-N-[(2S,3R)-3-methylpentan-2-yl]benzamide
CID 91023998
3-[[3-[(3-methylphenyl)methoxy]benzoyl]amino]butanoic acid
CID 119220727
2-[(3-ethoxybenzoyl)amino]-2-phenylacetic acid
CID 108801730
3-[(3-ethoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197485
3-ethoxy-N-[(3R)-3-phenylbutan-2-yl]benzamide;formaldehyde
CID 159762229
4-[(3-ethoxybenzoyl)amino]-4-phenylbutanoic acid
CID 119201351
3-[[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]butanoic acid
CID 119221411
3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
3-ethoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40637184
3-ethoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 1252585
3-[[3-(ethoxycarbonylamino)benzoyl]amino]butanoic acid
CID 146128644

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxybenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(3-ethoxybenzoyl)amino]butanoic acid (CID 119221439) is 3-[(3-ethoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(3-ethoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(3-ethoxybenzoyl)amino]butanoic acid is CCOc1cccc(C(=O)NC(C)CC(=O)O)c1.
What is the InChIKey of 3-[(3-ethoxybenzoyl)amino]butanoic acid?
The InChIKey is HIYXINVFCXBIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-11-6-4-5-10(8-11)13(17)14-9(2)7-12(15)16/h4-6,8-9H,3,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(3-ethoxybenzoyl)amino]butanoic acid?
3-[(3-ethoxybenzoyl)amino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 119221439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).