3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid

C24H27FN2O4 — CID 59111384

IUPAC3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid
SMILESNC(=O)C(NC(=O)[C@@H]1CCCC[C@H]1c1ccc(CCC(=O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O4/c25-18-12-10-17(11-13-18)22(23(26)30)27-24(31)20-4-2-1-3-19(20)16-8-5-15(6-9-16)7-14-21(28)29/h5-6,8-13,19-20,22H,1-4,7,14H2,(H2,26,30)(H,27,31)(H,28,29)/t19-,20+,22?/m0/s1
InChIKeyOLGFPPGXTWVSHZ-RJKSWSIASA-N
MW426.49 g/mol
LogP3.46
Rot. Bonds8

About 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid

3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid (PubChem CID 59111384) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid
PubChem CID59111384
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid
SMILESNC(=O)C(NC(=O)[C@@H]1CCCC[C@H]1c1ccc(CCC(=O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O4/c25-18-12-10-17(11-13-18)22(23(26)30)27-24(31)20-4-2-1-3-19(20)16-8-5-15(6-9-16)7-14-21(28)29/h5-6,8-13,19-20,22H,1-4,7,14H2,(H2,26,30)(H,27,31)(H,28,29)/t19-,20+,22?/m0/s1
InChIKeyOLGFPPGXTWVSHZ-RJKSWSIASA-N
XLogP3.46
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid with MolForge

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Related Compounds

[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate
CID 20600902
[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate
CID 20600883
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)-4-fluoroanilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111400
trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111358
[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10302407
[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate
CID 59111387
[1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid
CID 22027740
(1R)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030627
(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030641
(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030633
N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
CID 20600938
N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 20600941

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid (CID 59111384) is 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid is NC(=O)C(NC(=O)[C@@H]1CCCC[C@H]1c1ccc(CCC(=O)O)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid?
The InChIKey is OLGFPPGXTWVSHZ-RJKSWSIASA-N. The full InChI is InChI=1S/C24H27FN2O4/c25-18-12-10-17(11-13-18)22(23(26)30)27-24(31)20-4-2-1-3-19(20)16-8-5-15(6-9-16)7-14-21(28)29/h5-6,8-13,19-20,22H,1-4,7,14H2,(H2,26,30)(H,27,31)(H,28,29)/t19-,20+,22?/m0/s1.
What are the key properties of 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid?
3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid is sourced from PubChem (CID 59111384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).