2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid

C17H25NO4 — CID 120702328

IUPAC2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid
SMILESCCc1ccc(C(C)CC(=O)NC(CCOC)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-4-13-5-7-14(8-6-13)12(2)11-16(19)18-15(17(20)21)9-10-22-3/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMLUNOWBQQOXJRX-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.35
Rot. Bonds9

About 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid

2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid (PubChem CID 120702328) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid
PubChem CID120702328
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid
SMILESCCc1ccc(C(C)CC(=O)NC(CCOC)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-4-13-5-7-14(8-6-13)12(2)11-16(19)18-15(17(20)21)9-10-22-3/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMLUNOWBQQOXJRX-UHFFFAOYSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-ethylphenyl)butanoylamino]propanoic acid
CID 119942975
2-[3-(4-ethylphenyl)butanoylamino]propanoic acid
CID 119349149
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
2-[(3-amino-3-phenylpropanoyl)amino]-5-methoxypentanoic acid
CID 81084032
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
CID 120702080

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid (CID 120702328) is 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid is CCc1ccc(C(C)CC(=O)NC(CCOC)C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid?
The InChIKey is MLUNOWBQQOXJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-13-5-7-14(8-6-13)12(2)11-16(19)18-15(17(20)21)9-10-22-3/h5-8,12,15H,4,9-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid?
2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenyl)butanoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).