5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid

C22H26FNO4 — CID 131988227

IUPAC5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)N(CCCCC(=O)O)CCCc2ccccc2)ccc1F
InChIInChI=1S/C22H26FNO4/c1-28-20-16-18(12-13-19(20)23)22(27)24(14-6-5-11-21(25)26)15-7-10-17-8-3-2-4-9-17/h2-4,8-9,12-13,16H,5-7,10-11,14-15H2,1H3,(H,25,26)
InChIKeyRTBQSCZORKYSJA-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.16
Rot. Bonds11

About 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid

5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid (PubChem CID 131988227) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid
PubChem CID131988227
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)N(CCCCC(=O)O)CCCc2ccccc2)ccc1F
InChIInChI=1S/C22H26FNO4/c1-28-20-16-18(12-13-19(20)23)22(27)24(14-6-5-11-21(25)26)15-7-10-17-8-3-2-4-9-17/h2-4,8-9,12-13,16H,5-7,10-11,14-15H2,1H3,(H,25,26)
InChIKeyRTBQSCZORKYSJA-UHFFFAOYSA-N
XLogP4.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(4-fluoro-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]pentanoate
CID 131988415
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
methyl 5-[[4-(2-hydroxyethoxy)-3,5-dimethoxybenzoyl]-(3-phenylpropyl)amino]pentanoate
CID 138559061
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
2-[(4-fluoro-3-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 81283722
N-(5-aminopentyl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 107206607
N-(2-hydroxyethyl)-3-methoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 111122063
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
N-(2-aminoethyl)-4-(difluoromethoxy)-3-methoxy-N-(2-phenylethyl)benzamide;hydrochloride
CID 120886341

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid?
The IUPAC name of 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid (CID 131988227) is 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid?
The canonical SMILES for 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid is COc1cc(C(=O)N(CCCCC(=O)O)CCCc2ccccc2)ccc1F.
What is the InChIKey of 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid?
The InChIKey is RTBQSCZORKYSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-28-20-16-18(12-13-19(20)23)22(27)24(14-6-5-11-21(25)26)15-7-10-17-8-3-2-4-9-17/h2-4,8-9,12-13,16H,5-7,10-11,14-15H2,1H3,(H,25,26).
What are the key properties of 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid?
5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid has a molecular weight of 387.45 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid is sourced from PubChem (CID 131988227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).