2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid

C27H34FNO4 — CID 135328508

IUPAC2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(NC(CC1CC1)C(=O)O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C27H34FNO4/c28-22-10-24(33-14-27-11-16-5-17(12-27)7-18(6-16)13-27)20(19-3-4-19)9-21(22)25(30)29-23(26(31)32)8-15-1-2-15/h9-10,15-19,23H,1-8,11-14H2,(H,29,30)(H,31,32)
InChIKeyDALPEMGBNOMIBS-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.28
Rot. Bonds9

About 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid

2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid (PubChem CID 135328508) has the molecular formula C27H34FNO4 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
PubChem CID135328508
Molecular FormulaC27H34FNO4
Molecular Weight455.57 g/mol
Exact Mass455.25
IUPAC Name2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
SMILESO=C(NC(CC1CC1)C(=O)O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C27H34FNO4/c28-22-10-24(33-14-27-11-16-5-17(12-27)7-18(6-16)13-27)20(19-3-4-19)9-21(22)25(30)29-23(26(31)32)8-15-1-2-15/h9-10,15-19,23H,1-8,11-14H2,(H,29,30)(H,31,32)
InChIKeyDALPEMGBNOMIBS-UHFFFAOYSA-N
XLogP5.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
methyl 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methoxypropanoate
CID 129315065
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane
CID 159550564
methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate
CID 153062285
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 90016435
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 118648896
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid (CID 135328508) is 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid is O=C(NC(CC1CC1)C(=O)O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid?
The InChIKey is DALPEMGBNOMIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO4/c28-22-10-24(33-14-27-11-16-5-17(12-27)7-18(6-16)13-27)20(19-3-4-19)9-21(22)25(30)29-23(26(31)32)8-15-1-2-15/h9-10,15-19,23H,1-8,11-14H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid?
2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid has a molecular weight of 455.57 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 135328508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).