(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid

C24H30FNO4 — CID 118648929

IUPAC(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)O
InChIInChI=1S/C24H30FNO4/c1-13(23(28)29)26-22(27)19-7-18(17-2-3-17)21(8-20(19)25)30-12-24-9-14-4-15(10-24)6-16(5-14)11-24/h7-8,13-17H,2-6,9-12H2,1H3,(H,26,27)(H,28,29)/t13-,14?,15?,16?,24?/m0/s1
InChIKeySVLGEMJKMIUOCP-ZBNOLQPOSA-N
MW415.51 g/mol
LogP4.50
Rot. Bonds7

About (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid

(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid (PubChem CID 118648929) has the molecular formula C24H30FNO4 and a molecular weight of 415.51 g/mol. Its IUPAC name is (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
PubChem CID118648929
Molecular FormulaC24H30FNO4
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)O
InChIInChI=1S/C24H30FNO4/c1-13(23(28)29)26-22(27)19-7-18(17-2-3-17)21(8-20(19)25)30-12-24-9-14-4-15(10-24)6-16(5-14)11-24/h7-8,13-17H,2-6,9-12H2,1H3,(H,26,27)(H,28,29)/t13-,14?,15?,16?,24?/m0/s1
InChIKeySVLGEMJKMIUOCP-ZBNOLQPOSA-N
XLogP4.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
CID 135328508
methyl 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methoxypropanoate
CID 129315065
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
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane
CID 159550564
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 90016435
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
2-[[5-cyclopropyl-2-fluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 138699732
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid (CID 118648929) is (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid is C[C@H](NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid?
The InChIKey is SVLGEMJKMIUOCP-ZBNOLQPOSA-N. The full InChI is InChI=1S/C24H30FNO4/c1-13(23(28)29)26-22(27)19-7-18(17-2-3-17)21(8-20(19)25)30-12-24-9-14-4-15(10-24)6-16(5-14)11-24/h7-8,13-17H,2-6,9-12H2,1H3,(H,26,27)(H,28,29)/t13-,14?,15?,16?,24?/m0/s1.
What are the key properties of (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid?
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid has a molecular weight of 415.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 118648929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).