4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid

C14H16F3NO5 — CID 120702424

IUPAC4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccc(OCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO5/c1-22-7-6-11(13(20)21)18-12(19)9-2-4-10(5-3-9)23-8-14(15,16)17/h2-5,11H,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyZSQNFMUCPDHBDE-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.85
Rot. Bonds8

About 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid

4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid (PubChem CID 120702424) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid
PubChem CID120702424
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Name4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccc(OCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO5/c1-22-7-6-11(13(20)21)18-12(19)9-2-4-10(5-3-9)23-8-14(15,16)17/h2-5,11H,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyZSQNFMUCPDHBDE-UHFFFAOYSA-N
XLogP1.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
(2S)-4-hydroxy-2-[(4-propoxybenzoyl)amino]butanoic acid
CID 107822214
2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62480729
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
2-[(2-fluoropyridine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 114036636

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid (CID 120702424) is 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid is COCCC(NC(=O)c1ccc(OCC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid?
The InChIKey is ZSQNFMUCPDHBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5/c1-22-7-6-11(13(20)21)18-12(19)9-2-4-10(5-3-9)23-8-14(15,16)17/h2-5,11H,6-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid?
4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid has a molecular weight of 335.28 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 120702424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).