(2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid

C26H33BrN2O3 — CID 121454674

IUPAC(2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid
SMILESCC1(C)CCC([C@@H](CNC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H33BrN2O3/c1-26(2)13-11-19(12-14-26)22(18-7-9-21(27)10-8-18)16-29-24(30)20-5-3-17(4-6-20)15-23(28)25(31)32/h3-10,19,22-23H,11-16,28H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m0/s1
InChIKeyUWVZQWGDLRQIAS-GOTSBHOMSA-N
MW501.47 g/mol
LogP5.13
Rot. Bonds8

About (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid (PubChem CID 121454674) has the molecular formula C26H33BrN2O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid
PubChem CID121454674
Molecular FormulaC26H33BrN2O3
Molecular Weight501.47 g/mol
Exact Mass500.17
IUPAC Name(2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid
SMILESCC1(C)CCC([C@@H](CNC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H33BrN2O3/c1-26(2)13-11-19(12-14-26)22(18-7-9-21(27)10-8-18)16-29-24(30)20-5-3-17(4-6-20)15-23(28)25(31)32/h3-10,19,22-23H,11-16,28H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m0/s1
InChIKeyUWVZQWGDLRQIAS-GOTSBHOMSA-N
XLogP5.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]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

(2R)-2-amino-3-[4-[[(2R)-2-cyclopentyl-2-[4-[4-(hydroxymethyl)phenyl]phenyl]ethyl]carbamoyl]phenyl]propanoic acid
CID 121454758
(2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid
CID 121454621
(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethanamine
CID 121454594
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454766
(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
CID 121454841
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454710
2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 121454741
4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119615
4-bromo-N-(2,2-difluoroethyl)benzamide
CID 79079579
(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
CID 52947425
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid (CID 121454674) is (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid is CC1(C)CCC([C@@H](CNC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is UWVZQWGDLRQIAS-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H33BrN2O3/c1-26(2)13-11-19(12-14-26)22(18-7-9-21(27)10-8-18)16-29-24(30)20-5-3-17(4-6-20)15-23(28)25(31)32/h3-10,19,22-23H,11-16,28H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 501.47 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).